*  \\\\ CHARMM27 All-Hydrogen Nucleic Acid and Lipid ////////
*  \\\\\\\\\\\\\\\ Combined Topology File ///////////////////
*                       July, 2004
* All comments to ADM jr. via the CHARMM web site: www.charmm.org
*               parameter set discussion forum
*
31 1

! 
!references
!
!NUCLEIC ACIDS
!
!Foloppe, N. and MacKerell, Jr., A.D. "All-Atom Empirical Force Field for
!Nucleic Acids: 2) Parameter Optimization Based on Small Molecule and
!Condensed Phase Macromolecular Target Data. 2000, 21: 86-104.
!
!and
!
!MacKerell, Jr., A.D. and Banavali, N. "All-Atom Empirical Force Field for
!Nucleic Acids: 2) Application to Molecular Dynamics Simulations of DNA
!and RNA in Solution. 2000, 21: 105-120.
!
!
!LIPIDS
!
!Feller, S. and MacKerell, Jr., A.D. An Improved Empirical Potential
!Energy Function for  Molecular Simulations of Phospholipids, Journal
!of Physical Chemistry B, 2000, 104: 7510-7515.
!
!Feller, S. and MacKerell, Jr., A.D. An Improved Empirical Potential
!Energy Function for  Molecular Simulations of Phospholipids, Journal
!of Physical Chemistry B, 2000, 104: 7510-7515.
!
!POLYUNSATURATED LIPIDS
!
!Feller, S.E., Gawrisch, K. and MacKerell, Jr., A.D. "Polyunsaturated
!Fatty Acids in Lipid Bilayers: Intrinsic and Environmental
!Contributions to their Unique Physical Properties,: Journal of the
!American Chemical Society, 2002, 124:318-326
!
!New ALKANES
!
!Yin, D. and MacKerell, Jr. A.D. Combined Ab initio/Empirical Approach
!for the Optimization of Lennard-Jones Parameters. Journal of
!Computational Chemistry, 1998, 19: 334-338.
!
!ALKENES
!
!Feller, S.E., Yin, D., Pastor, R.W., and MacKerell, Jr., A.D.,
!Molecular Dynamics Simulation of Unsaturated Lipids at Low Hydration:
!Parameterization and Comparison with Diffraction Studies.  Biophysical
!Journal, 73:2269-2279, 1997.
!
!new PHOSPHATE
!
!MacKerell, Jr., A.D. Influence of Water and Sodium on the Energetics
!of Dimethylphosphate and its Implications For DNA Structure, Journal
!de Chimie Physique, 1997, 94: 1436-1447.
!
!IONS
!
!all ions from Roux and coworkers
!
!Sodium
!
!Beglov, D. and Roux, B., Finite Representation of an Infinite
!Bulk System: Solvent Boundary Potential for Computer Simulations,
!Journal of Chemical Physics, 1994, 100: 9050-9063
! 

MASS 1    HT    1.008000 H ! TIPS3P WATER HYDROGEN
MASS 2    HN1   1.008000 H ! Nucleic acid amine proton
MASS 3    HN2   1.008000 H ! Nucleic acid ring nitrogen proton
MASS 4    HN3   1.008000 H ! Nucleic acid aromatic carbon proton
MASS 5    HN3B  1.008000 H ! NAD+ aromatic hydrogen
MASS 6    HN3C  1.008000 H ! Standard aromatic hydrogen (as in benzene)
MASS 7    HNP   1.008000 H ! pure aromatic H
MASS 8    HN4   1.008000 H ! Nucleic acid phosphate hydroxyl proton
MASS 9    HN5   1.008000 H ! Nucleic acid ribose hydroxyl proton
MASS 10   HN6   1.008000 H ! Nucleic acid ribose aliphatic proton
MASS 11   HN7   1.008000 H ! Nucleic acid proton (equivalent to protein HA)
MASS 12   HN8   1.008000 H ! Bound to CN8 in nucleic acids/model compounds
MASS 13   HN9   1.008000 H ! Bound to CN9 in nucleic acids/model compounds
MASS 14   HNE1  1.008000 H ! for alkene; RHC=CR (modified thy patch Sasha)
MASS 15   HNE2  1.008000 H ! for alkene; H2C=CR (modified thy patch Sasha)
MASS 20   CN1  12.011000 C ! Nucleic acid carbonyl carbon
MASS 21   CN1A 12.011000 C ! NAD+/NADH amide carbonyl carbon
MASS 22   CN1T 12.011000 C ! Nucleic acid carbonyl carbon (T/U C2)
MASS 23   CN2  12.011000 C ! Nucleic acid aromatic carbon to amide
MASS 24   CN3  12.011000 C ! Nucleic acid aromatic carbon 
MASS 25   CN3A 12.011000 C ! NAD+ aromatic carbon
MASS 26   CN3B 12.011000 C ! NAD+ aromatic carbon
MASS 27   CN3C 12.011000 C ! NADH aromatic carbon
MASS 28   CN3D 12.011000 C ! Nucleic acid aromatic carbon for 5MC
MASS 29   CN3T 12.011000 C ! Nucleic acid aromatic carbon, Thy C5
MASS 30   CN4  12.011000 C ! Nucleic acid purine C8 and ADE C2  
MASS 31   CN5  12.011000 C ! Nucleic acid purine C4 and C5
MASS 32   CN5G 12.011000 C ! Nucleic acid guanine C5
MASS 33   CN7  12.011000 C ! Nucleic acid carbon (equivalent to protein CT1)
MASS 34   CN7B 12.011000 C ! Nucleic acid aliphatic carbon for C1'
MASS 35   CN7C 12.011000 C ! C2' in arabinose 
MASS 36   CN7D 12.011000 C ! C2' in nucleic acids fluorine derivatives 
MASS 37   CN8  12.011000 C ! Nucleic acid carbon (equivalent to protein CT2)
MASS 38   CN8B 12.011000 C ! Nucleic acid carbon (equivalent to protein CT2)
MASS 39   CN9  12.011000 C ! Nucleic acid carbon (equivalent to protein CT3)
MASS 40   CNE1 12.011000 C ! for alkene; RHC=CR (modified thy patch Sasha)
MASS 41   CNE2 12.011000 C ! for alkene; H2C=CR (modified thy patch Sasha)
MASS 42   CNA  12.011000 C ! pure aromatic carbon
MASS 43   CNA2 12.011000 C ! pure aromatic carbon bound to F
MASS 44   CN6  12.011000 C ! carbocyclic sugar (see toppar_all27_na_carbocyclic.str)
MASS 45   CN7E 12.011000 C ! carbocyclic sugar (see toppar_all27_na_carbocyclic.str)
MASS 50   NN1  14.007000 N ! Nucleic acid amide nitrogen
MASS 51   NN1C 14.007000 N ! Nucleic acid imino nitrogen (cyt taut Sasha)
MASS 52   NN2  14.007000 N ! Nucleic acid protonated ring nitrogen
MASS 53   NN2B 14.007000 N ! From NN2, for N9 in GUA different from ADE
MASS 54   NN2C 14.007000 N ! Nucleic acid protonated ring nitrogen (cyt taut Sasha)
MASS 55   NN2U 14.007000 N ! Nucleic acid protonated ring nitrogen, ura N3
MASS 56   NN2G 14.007000 N ! Nucleic acid protonated ring nitrogen, gua N1
MASS 57   NN3  14.007000 N ! Nucleic acid unprotonated ring nitrogen 
MASS 58   NN3A 14.007000 N ! Nucleic acid unprotonated ring nitrogen, ade N1 and N3
MASS 59   NN3I 14.007000 N ! Nucleic acid unprotonated ring nitrogen, inosine N3
MASS 60   NN3G 14.007000 N ! Nucleic acid unprotonated ring nitrogen, gua N3
MASS 61   NN4  14.007000 N ! Nucleic acid purine N7
MASS 62   NN5  14.007000 N ! Nucleic acid sp2 amine nitrogen
MASS 63   NN6  14.007000 N ! Nucleic acid sp3 amine nitrogen (equiv to protein nh3)
MASS 70   OT   15.999400 O ! TIPS3P WATER OXYGEN
MASS 71   ON1  15.999400 O ! Nucleic acid carbonyl oxygen
MASS 72   ON1C 15.999400 O ! Nucleic acid carbonyl oxygen, cyt O2
MASS 73   ON2  15.999400 O ! Nucleic acid phosphate ester oxygen
MASS 74   ON3  15.999400 O ! Nucleic acid =O in phosphate 
MASS 75   ON4  15.999400 O ! Nucleic acid phosphate hydroxyl oxygen
MASS 76   ON5  15.999400 O ! Nucleic acid ribose hydroxyl oxygen
MASS 77   ON6  15.999400 O ! Nucleic acid deoxyribose ring oxygen
MASS 78   ON6B 15.999400 O ! Nucleic acid ribose ring oxygen
MASS 79   ON2B 15.999400 O ! Nucleic acid phosphate ester oxygen (pres tp1/tp2, toppar_tyr_ser_thr_phosphate.str)
MASS 80   FN1  18.998400 F ! Fluorine for sugar derivatives (NF) 
MASS 81   FNA  18.998400 F ! Aromatic fluorine
MASS 82   P    30.974000 P ! phosphorus
MASS 83   P2   30.974000 P ! pyrophosphate phosphorus (see toppar_all27_na_nad_ppi.str)
MASS 84   P3   30.974000 P ! protonated pyrophosphate phosphorus (see toppar_all27_na_nad_ppi.str)
MASS 90   SOD  22.989770 NA ! Sodium Ion
MASS 91   MG   24.305000 MG ! Magnesium Ion
MASS 92   POT  39.102000 K  ! Potassium Ion! check masses
MASS 93   CES 132.900000 CS ! Cesium Ion
MASS 94   CAL  40.080000 CA ! Calcium Ion
MASS 95   CLA  35.450000 CL ! Chloride Ion
MASS 96   ZN   65.370000 ZN ! zinc (II) cation
MASS 99   DUM   0.001    H ! dummy atom
!move to end of lipid section
!MASS 102  CPH1 12.011000 C ! For imidazole model compound (NF)
!MASS 103  CPH2 12.011000 C ! For imidazole model compound (NF)
!MASS 104  HR3   1.008000 H ! For imidazole model compound (NF) 
!MASS 105  HR1   1.008000 H ! For imidazole model compound (NF) 
!MASS 106  NR1  14.007000 H ! For nitrogen in imidazol (NF)
!MASS 107  NR2  14.007000 H ! For nitrogen in imidazol (NF)
!lipid section
MASS 101    HL    1.008000 H ! polar H (equivalent to protein H)
MASS 102    HCL   1.008000 H ! charged H for PE (equivalent to protein HC)
!MASS 103    HT    1.008000 H ! TIPS3P WATER HYDROGEN
MASS 104    HOL   1.008000 H ! Nucleic acid phosphate hydroxyl proton
MASS 105    HAL1  1.008000 H ! alphatic proton
MASS 106    HAL2  1.008000 H ! alphatic proton
MASS 107    HAL3  1.008000 H ! alphatic proton
MASS 108    HEL1  1.008000 H ! for alkene; RHC=CR
MASS 109    HEL2  1.008000 H ! for alkene; H2C=CR
MASS 120    CL   12.011000 C ! carbonyl C (acetic acid/methyl acetate)
MASS 121    CTL1 12.011000 C ! sp3 carbon with 1 H  (-CH1-)
MASS 122    CTL2 12.011000 C ! carbon of methylene group (-CH2-)
MASS 123    CTL3 12.011000 C ! carbon of methyl group (-CH3)
MASS 124    CTL5 12.011000 C ! carbon of methyl group (-CH3) for tetramethylammonium
MASS 125    CEL1 12.011000 C ! for alkene; RHC=CR
MASS 126    CEL2 12.011000 C ! for alkene; H2C=CR
MASS 140    NTL  14.007000 N ! ammonium nitrogen
MASS 141    NH3L 14.007000 N ! nitrogen phosphatidylethanolamine
MASS 160    OBL  15.999400 O ! acetic acid carboxyl oxygen (e. to protein OB)
MASS 161    OCL  15.999400 O ! acetate oxygen
!MASS 162    OT   15.999400 O ! TIPS3P WATER OXYGEN
MASS 163    OSL  15.999400 O ! Nucleic acid phosphate ester oxygen
MASS 164    O2L  15.999400 O ! Nucleic acid =O in phosphate or sulfate
MASS 165    OHL  15.999400 O ! Nucleic acid phosphate hydroxyl oxygen
MASS 180    PL   30.974000 P ! phosphorus
MASS 185    SL   32.060000 S ! Sulfate sulfur
MASS 192    CPH1 12.011000 C ! For imidazole model compound (NF)
MASS 193    CPH2 12.011000 C ! For imidazole model compound (NF)
MASS 194    HR3   1.008000 H ! For imidazole model compound (NF)
MASS 195    HR1   1.008000 H ! For imidazole model compound (NF)
MASS 196    NR1  14.007000 H ! For nitrogen in imidazol (NF)
MASS 197    NR2  14.007000 H ! For nitrogen in imidazol (NF)

DECL  +P  
DECL  +O1P 
DECL  +O2P 
DECL  +O5' 
DECL  -O3' 
 
DEFA FIRS none LAST none
AUTOGENERATE ANGLES DIHEDRALS
                                                  
RESI GUA         -1.00  !               O6
ATOM P    P       1.50  !               ||   
ATOM O1P  ON3    -0.78  !               C6    
ATOM O2P  ON3    -0.78  !              /  \  
ATOM O5'  ON2    -0.57  !          H1-N1   C5--N7\\
ATOM C5'  CN8B   -0.08  !             |    ||     C8-H8
ATOM H5'  HN8     0.09  !             C2   C4--N9/
ATOM H5'' HN8     0.09  !            / \\ /      \
GROUP                   !      H21-N2   N3        \
ATOM C4'  CN7     0.16  !          |               \
ATOM H4'  HN7     0.09  !         H22               \
ATOM O4'  ON6B   -0.50  !                            \
ATOM C1'  CN7B    0.16  !        O1P    H5' H4'  O4'  \
ATOM H1'  HN7     0.09  !         |      |    \ /   \  \
GROUP                   !        -P-O5'-C5'---C4'    C1'
ATOM N9   NN2B   -0.02  !         |      |     \     / \
ATOM C4   CN5     0.26  !        O2P    H5''   C3'--C2' H1'
ATOM N2   NN1    -0.68  !                      / \   / \
ATOM H21  HN1     0.32  !                     O3' H3' O2' H2'' 
ATOM H22  HN1     0.35  !                     |       |
ATOM N3   NN3G   -0.74  !                             H2'
ATOM C2   CN2     0.75  
ATOM N1   NN2G   -0.34  
ATOM H1   HN2     0.26  
ATOM C6   CN1     0.54 
ATOM O6   ON1    -0.51
ATOM C5   CN5G    0.00
ATOM N7   NN4    -0.60
ATOM C8   CN4     0.25
ATOM H8   HN3     0.16
GROUP
ATOM C2'  CN7B    0.14
ATOM H2'' HN7     0.09
ATOM O2'  ON5    -0.66 
ATOM H2'  HN5     0.43 
GROUP
ATOM C3'  CN7     0.01
ATOM H3'  HN7     0.09
ATOM O3'  ON2    -0.57 
BOND P    O1P       P    O2P       P     O5'
BOND O5'  C5'       C5'  C4'       C4'  O4'       C4'  C3'       O4'  C1'
BOND C1'  N9        C1'  C2'       N9   C4        N9   C8        C4   N3
BOND C2   N2        C2   N1        N2   H21
BOND N2   H22       N1   H1        N1   C6        C6   C5
BOND C5   N7        C2'  C3'       C3'  O3'       O3'  +P
BOND C2'  O2'       O2'  H2'
BOND C1'  H1'       C2'  H2''      C3'  H3'       C4'  H4'       C5'  H5'
BOND C5'  H5''      C8   H8  
DOUBLE   C2  N3     C4   C5        N7   C8        C6   O6
IMPR C2   N3   N1   N2        C6   N1   C5   O6        N2   H21  C2   H22
DONO H21  N2            
DONO H22  N2   
DONO H1   N1   
DONO H2'  O2'
ACCE O6   C6         
ACCE N3    
ACCE N7    
ACCE O1P  P
ACCE O2P  P       
ACCE O2'  
ACCE O3'
ACCE O4'
ACCE O5'
! Chi and sugar-phosphate backbone in B-DNA like conformation
BILD -O3' P    O5'  C5'    1.6001  101.45  -46.90  119.00   1.4401 !alpha
BILD -O3' O5'  *P   O1P    1.6001  101.45 -115.82  109.74   1.4802
BILD -O3' O5'  *P   O2P    1.6001  101.45  115.90  109.80   1.4801
BILD  P   O5'  C5'  C4'    1.5996  119.00 -146.00  110.04   1.5160 !beta
BILD O5'  C5'  C4'  C3'    1.4401  108.83   60.00  116.10   1.5284 !gamma
BILD C5'  C4'  C3'  O3'    1.5160  116.10  140.00  115.12   1.4212 !delta
BILD C4'  C3'  O3'  +P     1.5284  111.92  155.00  119.05   1.6001 !epsilon
BILD C3'  O3'  +P   +O5'   1.4212  119.05  -95.20  101.45   1.5996 !zeta
BILD O4'  C3'  *C4' C5'    1.4572  104.06 -120.04  116.10   1.5160
BILD C2'  C4'  *C3' O3'    1.5284  100.16 -124.08  115.12   1.4212
BILD C4'  C3'  C2'  C1'    1.5284  100.16  -30.00  102.04   1.5251 !puck
BILD C3'  C2'  C1'  N9     1.5284  101.97  147.80  113.71   1.4896
BILD O4'  C1'  N9   C4     1.5251  113.71  -97.2   125.59   1.3783 !chi
BILD C1'  C4   *N9  C8     1.4896  125.59 -179.99  106.0    1.374    
BILD C4   N9   C8   N7     1.377   106.0     0.0   113.5    1.304    
BILD C8   N9   C4   C5     1.374   106.0     0.0   105.6    1.377    
BILD N9   C5   *C4  N3     1.377   105.6   180.0   128.4    1.355    
BILD C5   C4   N3   C2     1.377   128.4     0.0   111.8    1.327    
BILD C4   N3   C2   N1     1.355   111.8     0.0   124.0    1.375    
BILD N1   N3   *C2  N2     1.375   124.0   180.0   119.7    1.341    
BILD N3   C2   N2   H21    1.327   119.7   180.0   127.0    1.01     
BILD H21  C2   *N2  H22    1.01    127.0  -180.0   116.5    1.01     
BILD N3   C2   N1   C6     1.327   124.0     0.0   124.9    1.393    
BILD C6   C2   *N1  H1     1.393   124.9   180.0   117.4    1.03     
BILD C5   N1   *C6  O6     1.415   111.7   180.0   120.0    1.239    
BILD N9   N7   *C8  H8     0.0       0.0   180.0     0.0    0.0
BILD C1'  C3'  *C2' O2'    1.5284  102.04 -114.67  110.81   1.4212 
BILD H2'  O2'  C2'  C3'    0.9600  114.97  148.63  111.92   1.5284 
BILD O4'  C2'  *C1' H1'    0.0       0.0  -115.0     0.0    0.0
BILD C1'  C3'  *C2' H2''   0.0       0.0   115.0     0.0    0.0
BILD C2'  C4'  *C3' H3'    0.0       0.0   115.0     0.0    0.0
BILD C3'  O4'  *C4' H4'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5''   0.0       0.0   115.0     0.0    0.0

 
RESI ADE         -1.00  !             H61  H62!
ATOM P    P       1.50  !               \  /
ATOM O1P  ON3    -0.78  !                N6
ATOM O2P  ON3    -0.78  !                |
ATOM O5'  ON2    -0.57  !                C6
ATOM C5'  CN8B   -0.08  !              //  \
ATOM H5'  HN8     0.09  !              N1   C5--N7\\
ATOM H5'' HN8     0.09  !              |    ||     C8-H8
GROUP                   !              C2   C4--N9/
ATOM C4'  CN7     0.16  !             / \\ /     \
ATOM H4'  HN7     0.09  !           H2   N3       \
ATOM O4'  ON6B   -0.50  !                          \
ATOM C1'  CN7B    0.16  !                           \
ATOM H1'  HN7     0.09  !                            \
GROUP                   !        O1P    H5' H4'  O4'  \
ATOM N9   NN2    -0.05  !         |      |    \ /   \  \
ATOM C5   CN5     0.28  !        -P-O5'-C5'---C4'    C1'
ATOM N7   NN4    -0.71  !         |      |     \     / \
ATOM C8   CN4     0.34  !        O2P    H5''   C3'--C2' H1'
ATOM H8   HN3     0.12  !                     / \   / \
ATOM N1   NN3A   -0.74  !                  O3' H3' O2' H2''
ATOM C2   CN4     0.50  !                   |       |
ATOM H2   HN3     0.13  !                          H2'
ATOM N3   NN3A   -0.75  
ATOM C4   CN5     0.43  
ATOM C6   CN2     0.46  
ATOM N6   NN1    -0.77  
ATOM H61  HN1     0.38  
ATOM H62  HN1     0.38  
GROUP
ATOM C2'  CN7B    0.14
ATOM H2'' HN7     0.09
ATOM O2'  ON5    -0.66 
ATOM H2'  HN5     0.43 
GROUP
ATOM C3'  CN7     0.01
ATOM H3'  HN7     0.09
ATOM O3'  ON2    -0.57 
BOND P    O1P       P    O2P       P     O5'
BOND O5'  C5'       C5'  C4'       C4'  O4'       C4'  C3'       O4'  C1'
BOND C1'  N9        C1'  C2'       N9   C4        N9   C8        C4   N3
BOND C2   N1        C6   N6
BOND N6   H61       N6   H62       C6   C5        C5   N7
BOND C2'  C3'       C2'  O2'       O2'  H2'       C3'  O3'       O3'  +P
BOND C1'  H1'       C2'  H2''      C3'  H3'       C4'  H4'       C5'  H5'
BOND C5'  H5''      C8   H8        C2   H2
DOUBLE  N1  C6      C2   N3        C4   C5        N7   C8
IMPR N6   C6   H61  H62        C6   N1   C5   N6        
DONO H61  N6   
DONO H62  N6   
DONO H2'  O2'
ACCE N3
ACCE N7
ACCE N1            
ACCE O1P  P
ACCE O2P  P
ACCE O2'
ACCE O3'
ACCE O4'
ACCE O5'
BILD -O3' P    O5'  C5'    1.6001  101.45  -46.90  119.00   1.4401 !alpha
BILD -O3' O5'  *P   O1P    1.6001  101.45 -115.82  109.74   1.4802
BILD -O3' O5'  *P   O2P    1.6001  101.45  115.90  109.80   1.4801
BILD  P   O5'  C5'  C4'    1.5996  119.00 -146.00  110.04   1.5160 !beta
BILD O5'  C5'  C4'  C3'    1.4401  108.83   60.00  116.10   1.5284 !gamma
BILD C5'  C4'  C3'  O3'    1.5160  116.10  140.00  115.12   1.4212 !delta
BILD C4'  C3'  O3'  +P     1.5284  111.92  155.00  119.05   1.6001 !epsilon
BILD C3'  O3'  +P   +O5'   1.4212  119.05  -95.20  101.45   1.5996 !zeta
BILD O4'  C3'  *C4' C5'    1.4572  104.06 -120.04  116.10   1.5160
BILD C2'  C4'  *C3' O3'    1.5284  100.16 -124.08  115.12   1.4212
BILD C4'  C3'  C2'  C1'    1.5284  100.16  -30.00  102.04   1.5251 !puck
BILD C3'  C2'  C1'  N9     1.5284  101.97  147.80  113.71   1.4896
BILD O4'  C1'  N9   C4     1.5251  113.71  -97.2   125.59   1.3783 !chi
BILD C1'  C4   *N9  C8     1.4896  125.97 -179.94  106.0    1.367  
BILD C4   N9   C8   N7     1.376   106.0     0.0   113.6    1.312  
BILD C8   N9   C4   C5     1.367   106.0     0.0   105.6    1.382  
BILD C8   N7   C5   C6     0.0       0.0   180.0     0.0    0.0
BILD N7   C5   C6   N1     0.0       0.0   180.0     0.0    0.0
BILD C5   C6   N1   C2     0.0       0.0     0.0     0.0    0.0
BILD N9   C5   *C4  N3     1.376   105.6  -180.0   126.9    1.342  
BILD C5   N1   *C6  N6     1.409   117.6  -180.0   121.2    1.337  
BILD N1   C6   N6   H61    1.337   121.2     0.0   119.0    1.01   
BILD H61  C6   *N6  H62    1.01    119.0   180.0   119.00   1.01   
BILD C5   N1   *C6  N6     1.409   117.6  -180.0   119.0    1.337  
BILD N1   C6   N6   H61    1.337   119.0     0.0   119.0    1.01   
BILD H61  C6   *N6  H62    1.01    119.0   180.0   121.00   1.01   
BILD N9   N7   *C8   H8    0.0       0.0   180.0     0.0    0.0
BILD N1   N3   *C2   H2    0.0       0.0   180.0     0.0    0.0
BILD C1'  C3'  *C2' O2'    1.5284  102.04 -114.67  110.81   1.4212 
BILD H2'  O2'  C2'  C3'    0.9600  114.97  148.63  111.92   1.5284 
BILD O4'  C2'  *C1' H1'    0.0       0.0  -115.0     0.0    0.0
BILD C1'  C3'  *C2' H2''   0.0       0.0   115.0     0.0    0.0
BILD C2'  C4'  *C3' H3'    0.0       0.0   115.0     0.0    0.0
BILD C3'  O4'  *C4' H4'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5''   0.0       0.0   115.0     0.0    0.0
 
RESI CYT         -1.00
ATOM P    P       1.50  !
ATOM O1P  ON3    -0.78  !                      H42  H41
ATOM O2P  ON3    -0.78  !                        \  /    
ATOM O5'  ON2    -0.57  !                         N4
ATOM C5'  CN8B   -0.08  !                         |
ATOM H5'  HN8     0.09  !                         C4
ATOM H5'' HN8     0.09  !                        /  \\
GROUP                   !                    H5-C5   N3
ATOM C4'  CN7     0.16  !                       ||   |
ATOM H4'  HN7     0.09  !                    H6-C6   C2
ATOM O4'  ON6B   -0.50  !                        \  / \\
ATOM C1'  CN7B    0.16  !                         N1   O2
ATOM H1'  HN7     0.09  !                          \
GROUP                   !                           \
ATOM N1   NN2    -0.13  !                            \ 
ATOM C6   CN3     0.05  !        O1P    H5' H4'  O4'  \
ATOM H6   HN3     0.17  !         |      |    \ /   \  \
ATOM C5   CN3    -0.13  !        -P-O5'-C5'---C4'    C1'
ATOM H5   HN3     0.07  !         |      |     \     / \
ATOM C2   CN1     0.52  !        O2P    H5''   C3'--C2' H1'
ATOM O2   ON1C   -0.49  !                     / \   / \ 
ATOM N3   NN3    -0.66  !                  O3' H3' O2' H2'' 
ATOM C4   CN2     0.65  !                   |       |
ATOM N4   NN1    -0.75  !                          H2'
ATOM H41  HN1     0.37  
ATOM H42  HN1     0.33  
GROUP
ATOM C2'  CN7B    0.14
ATOM H2'' HN7     0.09
ATOM O2'  ON5    -0.66
ATOM H2'  HN5     0.43 
GROUP
ATOM C3'  CN7     0.01
ATOM H3'  HN7     0.09
ATOM O3'  ON2    -0.57 
BOND P    O1P       P    O2P       P     O5'
BOND O5'  C5'       C5'  C4'       C4'  O4'       C4'  C3'       O4'  C1'
BOND C1'  N1        C1'  C2'       N1   C2        N1   C6
BOND C2   N3        C4   N4        N4   H41       N4   H42
BOND C4   C5        C2'  C3'       C3'  O3'       O3'  +P
BOND C2'  O2'       O2'  H2'
BOND C1'  H1'       C2'  H2''      C3'  H3'       C4'  H4'       C5'  H5'
BOND C5'  H5''      C5   H5        C6   H6
DOUBLE   C2   O2    C5   C6        N3   C4
IMPR C2   N1   N3   O2        C4   N3   C5   N4
IMPR N4   C4   H41  H42      
DONO H42  N4   
DONO H2'  O2'
DONO H41  N4   
ACCE O2   C2
ACCE N3     
ACCE O1P  P
ACCE O2P  P       
ACCE O2'
ACCE O3'
ACCE O4'
ACCE O5'

BILD -O3' P    O5'  C5'    1.6001  101.45  -46.90  119.00   1.4401 !alpha
BILD -O3' O5'  *P   O1P    1.6001  101.45 -115.82  109.74   1.4802
BILD -O3' O5'  *P   O2P    1.6001  101.45  115.90  109.80   1.4801
BILD  P   O5'  C5'  C4'    1.5996  119.00 -146.00  110.04   1.5160 !beta
BILD O5'  C5'  C4'  C3'    1.4401  108.83   60.00  116.10   1.5284 !gamma
BILD C5'  C4'  C3'  O3'    1.5160  116.10  140.00  115.12   1.4212 !delta
BILD C4'  C3'  O3'  +P     1.5284  111.92  155.00  119.05   1.6001 !epsilon
BILD C3'  O3'  +P   +O5'   1.4212  119.05  -95.20  101.45   1.5996 !zeta
BILD O4'  C3'  *C4' C5'    1.4572  104.06 -120.04  116.10   1.5160
BILD C2'  C4'  *C3' O3'    1.5284  100.16 -124.08  115.12   1.4212
BILD C4'  C3'  C2'  C1'    1.5284  100.16  -30.00  102.04   1.5251
BILD C3'  C2'  C1'  N1     1.5284  101.97  147.89  113.71   1.4896
BILD O4'  C1'  N1   C2     1.5251  113.71  -97.2   125.59   1.3783 !chi
BILD C1'  C2   *N1  C6     1.4896  117.79 -180.00  120.6    1.364   
BILD C2   N1   C6   C5     1.399   120.6     0.0   121.0    1.337   
BILD C6   N1   C2   N3     1.364   120.6     0.0   118.9    1.356   
BILD N1   N3   *C2  O2     1.399   118.9   180.0   121.9    1.237   
BILD N1   C2   N3   C4     1.399   118.9     0.0   120.0    1.334   
BILD C5   N3   *C4  N4     1.426   121.8   180.00  118.9    1.337   
BILD N3   C4   N4   H41    1.337   117.9     0.00  118.9    1.01    
BILD H41  C4   *N4  H42    1.01    118.9   180.00  120.7    1.01    
BILD C6   C4   *C5  H5     0.0       0.0   180.0     0.0    0.0
BILD N1   C5   *C6  H6     0.0       0.0   180.0     0.0    0.0
BILD C1'  C3'  *C2' O2'    1.5284  102.04 -114.67  110.81   1.4212 
BILD H2'  O2'  C2'  C3'    0.9600  114.97  148.63  111.92   1.5284 
BILD O4'  C2'  *C1' H1'    0.0       0.0  -115.0     0.0    0.0
BILD C1'  C3'  *C2' H2''   0.0       0.0   115.0     0.0    0.0
BILD C2'  C4'  *C3' H3'    0.0       0.0   115.0     0.0    0.0
BILD C3'  O4'  *C4' H4'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5''   0.0       0.0   115.0     0.0    0.0
 
RESI THY         -1.00  !                  H51    O4
ATOM P    P       1.50  !                   |     ||
ATOM O1P  ON3    -0.78  !               H52-C5M   C4    H3
ATOM O2P  ON3    -0.78  !                   |  \ /  \  /
ATOM O5'  ON2    -0.57  !                  H53  C5   N3
ATOM C5'  CN8B   -0.08  !                       ||   |
ATOM H5'  HN8     0.09  !                    H6-C6   C2
ATOM H5'' HN8     0.09  !                        \  / \\  
GROUP                   !                         N1   O2
ATOM C4'  CN7     0.16  !                          \
ATOM H4'  HN7     0.09  !                           \
ATOM O4'  ON6B   -0.50  !                            \ 
ATOM C1'  CN7B    0.16  !        O1P    H5' H4'  O4'  \
ATOM H1'  HN7     0.09  !         |      |    \ /   \  \
GROUP                   !        -P-O5'-C5'---C4'    C1'
ATOM N1   NN2B   -0.34  !         |      |     \     / \
ATOM C6   CN3     0.17  !        O2P    H5''   C3'--C2' H1'
ATOM H6   HN3     0.17  !                     / \   / \
ATOM C2   CN1T    0.51  !                   O3' H3' O2' H2''
ATOM O2   ON1    -0.41  !                    |       | 
ATOM N3   NN2U   -0.46  !                           H2'
ATOM H3   HN2     0.36  !
ATOM C4   CN1     0.50  !
ATOM O4   ON1    -0.45  !
ATOM C5   CN3T   -0.15
ATOM C5M  CN9    -0.11
ATOM H51  HN9     0.07
ATOM H52  HN9     0.07
ATOM H53  HN9     0.07
GROUP
ATOM C2'  CN7B    0.14
ATOM H2'' HN7     0.09
ATOM O2'  ON5    -0.66 
ATOM H2'  HN5     0.43 
GROUP
ATOM C3'  CN7     0.01
ATOM H3'  HN7     0.09
ATOM O3'  ON2    -0.57 
BOND P    O1P       P    O2P       P     O5'
BOND O5'  C5'       C5'  C4'       C4'  O4'       C4'  C3'       O4'  C1'
BOND C1'  N1        C1'  C2'       N1   C2        N1   C6
BOND C2   N3        N3   H3        N3   C4       C4   C5
BOND C5   C5M       C2'  C3'       C3'  O3'       O3'  +P
BOND C2'  O2'       O2'  H2'
BOND C1'  H1'       C2'  H2''      C3'  H3'       C4'  H4'       C5'  H5'
BOND C5'  H5''      C6   H6        C5M  H51       C5M  H52       C5M  H53
DOUBLE  C2   O2     C4   O4        C5   C6
IMPR C2   N1   N3   O2        C4   N3   C5   O4        C5   C4   C6   C5M
DONO H3   N3   
DONO H2'  O2'
ACCE O2   C2
ACCE O4   C4
ACCE O1P  P
ACCE O2P  P       
ACCE O2'
ACCE O3'
ACCE O4'
ACCE O5'

BILD -O3' P    O5'  C5'    1.6001  101.45  -46.90  119.00   1.4401 !alpha
BILD -O3' O5'  *P   O1P    1.6001  101.45 -115.82  109.74   1.4802
BILD -O3' O5'  *P   O2P    1.6001  101.45  115.90  109.80   1.4801
BILD  P   O5'  C5'  C4'    1.5996  119.00 -146.00  110.04   1.5160 !beta
BILD O5'  C5'  C4'  C3'    1.4401  108.83   60.00  116.10   1.5284
BILD C5'  C4'  C3'  O3'    1.5160  116.10  140.00  115.12   1.4212
BILD C4'  C3'  O3'  +P     1.5284  111.92  155.00  119.05   1.6001
BILD C3'  O3'  +P   +O5'   1.4212  119.05  -95.20  101.45   1.5996
BILD O4'  C3'  *C4' C5'    1.4572  104.06 -120.04  116.10   1.5160
BILD C2'  C4'  *C3' O3'    1.5284  100.16 -124.08  115.12   1.4212
BILD C4'  C3'  C2'  C1'    1.5284  100.16  -30.00  102.04   1.5251
BILD C3'  C2'  C1'  N1     1.5284  101.97  147.89  113.71   1.4896
BILD O4'  C1'  N1   C2     1.5251  113.71  -97.2   125.59   1.3783 !chi
BILD C1'  C2   *N1  C6     1.4896  117.06 -179.96  122.08   1.3704
BILD C2   N1   C6   C5     1.3746  122.08   -0.02  121.23   1.3432
BILD C6   N1   C2   N3     1.3704  122.08    0.06  115.38   1.3813
BILD N1   N3   *C2  O2     1.3746  115.38 -179.95  121.70   1.2191
BILD N1   C2   N3   C4     1.3746  115.38   -0.07  126.46   1.3795
BILD C5   N3   *C4  O4     1.4439  114.07  179.98  120.59   1.2327
BILD C2   C4   *N3  H3     1.3813  126.46  180.00  116.77   1.0900
BILD C4   C6   *C5  C5M    1.4439  120.78 -179.94  121.63   1.5000
BILD N1   C5   *C6  H6     0.0       0.0   180.0     0.0    0.0
BILD C6   C5   C5M  H51    0.0       0.0     0.0     0.0    0.0
BILD C5   H51  *C5M H52    0.0       0.0   115.0     0.0    0.0
BILD H51  H52  *C5M H53    0.0       0.0  -115.0     0.0    0.0
BILD C1'  C3'  *C2' O2'    1.5284  102.04 -114.67  110.81   1.4212
BILD H2'  O2'  C2'  C3'    0.9600  114.97  148.63  111.92   1.5284
BILD O4'  C2'  *C1' H1'    0.0       0.0  -115.0     0.0    0.0
BILD C1'  C3'  *C2' H2''   0.0       0.0   115.0     0.0    0.0
BILD C2'  C4'  *C3' H3'    0.0       0.0   115.0     0.0    0.0
BILD C3'  O4'  *C4' H4'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5''   0.0       0.    115.0     0.0    0.0
 
RESI URA         -1.00  !                         O4                               
ATOM P    P       1.50  !                         ||
ATOM O1P  ON3    -0.78  !                         C4    H3
ATOM O2P  ON3    -0.78  !                        /  \  /
ATOM O5'  ON2    -0.57  !                    H5-C5   N3
ATOM C5'  CN8B   -0.08  !                       ||   |
ATOM H5'  HN8     0.09  !                    H6-C6   C2
ATOM H5'' HN8     0.09  !                        \  / \\    
GROUP                   !                         N1   O2
ATOM C4'  CN7     0.16  !                          \
ATOM H4'  HN7     0.09  !                           \
ATOM O4'  ON6B   -0.50  !                            \ 
ATOM C1'  CN7B    0.16  !        O1P    H5' H4'  O4'  \
ATOM H1'  HN7     0.09  !         |      |    \ /   \  \
GROUP                   !        -P-O5'-C5'---C4'    C1'
ATOM N1   NN2B   -0.34  !         |      |     \     / \
ATOM C6   CN3     0.20  !        O2P    H5''   C3'--C2' H1'
ATOM H6   HN3     0.14  !                     / \   / \
ATOM C2   CN1T    0.55  !                   O3' H3' O2' H2''
ATOM O2   ON1    -0.45  !                    |       | 
ATOM N3   NN2U   -0.46  !                           H2' 
ATOM H3   HN2     0.36  !
ATOM C4   CN1     0.53  !
ATOM O4   ON1    -0.48  !
ATOM C5   CN3    -0.15  !
ATOM H5   HN3     0.10  !
GROUP
ATOM C2'  CN7B    0.14
ATOM H2'' HN7     0.09
ATOM O2'  ON5    -0.66 
ATOM H2'  HN5     0.43 
GROUP
ATOM C3'  CN7     0.01
ATOM H3'  HN7     0.09
ATOM O3'  ON2    -0.57 
BOND P    O1P       P    O2P       P     O5'
BOND O5'  C5'       C5'  C4'       C4'  O4'       C4'  C3'       O4'  C1'
BOND C1'  N1        C1'  C2'       N1   C2        N1   C6
BOND C2   N3        N3   H3        N3   C4        C4   C5
BOND C2'  C3'       C3'  O3'       O3'  +P
BOND C2'  O2'       O2'  H2'
BOND C1'  H1'       C2'  H2''      C3'  H3'       C4'  H4'       C5'  H5'
BOND C5'  H5''      C5   H5        C6   H6
DOUBLE  C2   O2     C4   O4        C5   C6
IMPR C2   N1   N3   O2        C4   N3   C5   O4
DONO H3   N3   
DONO H2'  O2'
ACCE O2   C2
ACCE O4   C4
ACCE O1P  P
ACCE O2P  P
ACCE O2'
ACCE O3'
ACCE O4'
ACCE O5'
BILD -O3' P    O5'  C5'    1.6001  101.45  -39.25  119.00   1.4401
BILD -O3' O5'  *P   O1P    1.6001  101.45 -115.82  109.74   1.4802
BILD -O3' O5'  *P   O2P    1.6001  101.45  115.90  109.80   1.4801
BILD  P   O5'  C5'  C4'    1.5996  119.00 -151.39  110.04   1.5160
BILD O5'  C5'  C4'  C3'    1.4401  108.83 -179.85  116.10   1.5284
BILD C5'  C4'  C3'  O3'    1.5160  116.10   76.70  115.12   1.4212
BILD C4'  C3'  O3'  +P     1.5284  111.92  159.13  119.05   1.6001
BILD C3'  O3'  +P   +O5'   1.4212  119.05  -98.86  101.45   1.5996
BILD O4'  C3'  *C4' C5'    1.4572  104.06 -120.04  116.10   1.5160
BILD C2'  C4'  *C3' O3'    1.5284  100.16 -124.08  115.12   1.4212
BILD C4'  C3'  C2'  C1'    1.5284  100.16   39.58  102.04   1.5251
BILD C3'  C2'  C1'  N1     1.5284  101.97  144.39  113.71   1.4896
BILD O4'  C1'  N1   C2     1.5251  113.71  -96.0   117.06   1.3746
BILD C1'  C2   *N1  C6     1.4896  117.06 -180.0   121.3    1.379    
BILD C2   N1   C6   C5     1.379   121.3     0.0   122.8    1.338    
BILD C6   N1   C2   N3     1.380   121.3     0.0   114.8    1.373    
BILD N1   N3   *C2  O2     1.379   114.8  -180.0   122.0    1.218    
BILD N1   C2   N3   C4     1.379   114.8     0.0   127.0    1.383    
BILD C5   N3   *C4  O4     1.440   114.7   180.0   119.8    1.227    
BILD C2   C4   *N3  H3     1.373   127.0   180.0   116.5    1.03      
BILD C6   C4   *C5  H5     0.0       0.0   180.0     0.0    0.0
BILD N1   C5   *C6  H6     0.0       0.0   180.0     0.0    0.0
BILD C1'  C3'  *C2' O2'    1.5284  102.04 -114.67  110.81   1.4212   
BILD H2'  O2'  C2'  C3'    0.9600  114.97  148.63  111.92   1.5284   
BILD O4'  C2'  *C1' H1'    0.0       0.0  -115.0     0.0    0.0
BILD C1'  C3'  *C2' H2''   0.0       0.0   115.0     0.0    0.0
BILD C2'  C4'  *C3' H3'    0.0       0.0   115.0     0.0    0.0
BILD C3'  O4'  *C4' H4'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5'    0.0       0.0  -115.0     0.0    0.0
BILD C4'  O5'  *C5' H5''   0.0       0.0   115.0     0.0    0.0
 
! NOTE the option to regenerate all angles and dihedrals allows
! the explicit inclusion of the THET and DIHE terms to be omitted
! even if the PRES is used in a PATCH statement.  It is important to
! inspect the patches prior to use to determine if they should be used
! in a GENErate or PATCh statement and/or if the AUTOgeneration of 
! angles and dihedrals is required.
! see AUTOgen ANGLes DIHEdrals in STRUCTURE section of the
! documentation

PRES DEO1         0.000 ! Patch to make DEOXYribose in PYRIMIDINES
DELETE ATOM O2'         ! necessary due to auto-generate dihedrals

GROUP ! To correct O4' atom type in DNA (NF)
ATOM C4'  CN7     0.16  !
ATOM H4'  HN7     0.09  !
ATOM O4'  ON6    -0.50  !
ATOM C1'  CN7B    0.16  !
ATOM H1'  HN7     0.09  !
GROUP
ATOM C2'  CN8    -0.18
ATOM H2'  HN8     0.09
ATOM H2'' HN8     0.09

BOND C2'  H2'
THET C1'  C2'  H2'   C3'  C2'  H2'   H2'  C2'  H2''
DIHE H2'  C2'  C1'  O4'   H2'  C2'  C1'  N1    H2'  C2'  C1'  H1'
DIHE H2'  C2'  C3'  C4'   H2'  C2'  C3'  O3'   H2'  C2'  C3'  H3'
BILD C1'  C3'  *C2' H2' 0.0 0.0 -115.0 0.0 0.0

PRES DEO2         0.000 ! Patch to make DEOXYribose in PURINES
DELETE ATOM O2'         ! necessary due to auto-generate dihedrals

GROUP ! To correct O4' atom type in DNA (NF) 
ATOM C4'  CN7     0.16  !
ATOM H4'  HN7     0.09  !
ATOM O4'  ON6    -0.50  !
ATOM C1'  CN7B    0.16  !
ATOM H1'  HN7     0.09  ! 
GROUP
ATOM C2'  CN8    -0.18
ATOM H2'  HN8     0.09
ATOM H2'' HN8     0.09

BOND C2'  H2'
THET C1'  C2'  H2'   C3'  C2'  H2'   H2'  C2'  H2''
DIHE H2'  C2'  C1'  O4'   H2'  C2'  C1'  N9    H2'  C2'  C1'  H1'
DIHE H2'  C2'  C3'  C4'   H2'  C2'  C3'  O3'   H2'  C2'  C3'  H3'
BILD C1'  C3'  *C2' H2' 0.0 0.0 -115.0 0.0 0.0

PRES 5TER         0.00  ! 5'-terminal HYDROXYL patch, from MeOH
                        ! use in generate statement
GROUP
ATOM H5T  HN5     0.43
ATOM O5'  ON5    -0.66
ATOM C5'  CN8B    0.05
ATOM H5'  HN8     0.09 
ATOM H5'' HN8     0.09 
!
DELETE ATOM P
DELETE ATOM O1P
DELETE ATOM O2P
!
BOND H5T   O5'        
DONO H5T   O5'
BILD H5T  O5'   C5'  C4'   0.0000    0.00  180.00    0.00   0.0000
 
PRES 5MET         0.00  ! 5'-ribose METHYL patch
                        ! use in generate statement
GROUP
ATOM C5'  CN9    -0.27
ATOM H5'  HN9     0.09 
ATOM H5'' HN9     0.09 
ATOM H53' HN9     0.09  ! Can't use ''' and avoid conflict with THY
!              
DELETE ATOM O5'
DELETE ATOM P
DELETE ATOM O1P
DELETE ATOM O2P
!
BOND C5' H53'
IC  C3'   C4'   C5'   H53'   0.0000    0.00  180.00    0.00   0.0000
IC  H53'  C4'   *C5'  H5'    0.0000    0.00  120.00    0.00   0.0000
IC  H53'  C4'   *C5'  H5''   0.0000    0.00 -120.00    0.00   0.0000

PRES 5PHO        -1.00  ! 5'terminal PHOSPHATE patch
                        ! use in generate statement
GROUP
ATOM C5'  CN8B   -0.08
ATOM H5'  HN8     0.09 
ATOM H5'' HN8     0.09 
ATOM P    P       1.50
ATOM O1P  ON3    -0.82
ATOM O2P  ON3    -0.82
ATOM O5'  ON2    -0.62
ATOM O5T  ON4    -0.68
ATOM H5T  HN4     0.34
BOND O5T  P     H5T  O5T      
DONO H5T  O5T
! Built in B-DNA-like conformation (NF)
BILD C4'   C5'  O5' P      0.0000  000.00 -146.00   000.00   0.0000
BILD C5'   O5'  P   O5T    0.0000  000.00  -46.90   000.00   0.0000
BILD O5T   O5'  *P  O1P    0.0000  000.00 -115.82   000.00   0.0000
BILD O5T   O5'  *P  O2P    0.0000  000.00  115.90   000.00   0.0000
BILD H5T   O5T  P   O5'    0.0000  000.00  -95.20   000.00   0.0000
                           
PRES 5POM        -1.00  ! 5'terminal Methyl-Phosphate patch
                        ! use in generate statement
GROUP
ATOM C5'  CN8B   -0.08
ATOM H5'  HN8     0.09
ATOM H5'' HN8     0.09
ATOM P    P       1.50
ATOM O1P  ON3    -0.78
ATOM O2P  ON3    -0.78
ATOM O5'  ON2    -0.57
ATOM O5T  ON2    -0.57
ATOM C5T  CN9    -0.17
ATOM H5T1 HN9     0.09
ATOM H5T2 HN9     0.09
ATOM H5T3 HN9     0.09

BOND O5T  P     O5T	C5T	C5T 	H5T1	C5T     H5T2	
BOND C5T     H5T3
!DONO H5T  O5T
! Built in B-DNA-like conformation (NF)
BILD C4'   C5'  O5' P      0.0000  000.00 -146.00   000.00   0.0000
BILD C5'   O5'  P   O5T    0.0000  000.00  -46.90   000.00   0.0000
BILD O5T   O5'  *P  O1P    0.0000  000.00 -115.82   000.00   0.0000
BILD O5T   O5'  *P  O2P    0.0000  000.00  115.90   000.00   0.0000
BILD C5T   O5T  P   O5'    0.0000  000.00  -95.20   000.00   0.0000
BILD H5T1  C5T   O5T  P    0.0000  000.00  180.20   000.00   0.0000
BILD H5T2  C5T   O5T  P    0.0000  000.00   60.00   000.00   0.0000
BILD H5T3  C5T   O5T  P    0.0000  000.00  -60.00   000.00   0.0000

PRES 3TER         0.00  ! 3'terminal HYDROXYL patch, from MeOH
                        ! use in generate statement
GROUP
ATOM C3'  CN7     0.14 
ATOM H3'  HN7     0.09 
ATOM O3'  ON5    -0.66
ATOM H3T  HN5     0.43
BOND O3'  H3T
DONO H3T  O3'
BILD H3T  O3'   C3'  C4'   0.9600  114.97  148.63  111.92   1.5284
             
PRES 3PHO        -1.00  ! 3'terminal PHOSPHATE patch
                        ! use in generate statement
GROUP                   
ATOM C3'  CN7     0.01
ATOM H3'  HN7     0.09 
ATOM P3   P       1.50
ATOM O1P3 ON3    -0.82
ATOM O2P3 ON3    -0.82
ATOM O3'  ON2    -0.62
ATOM O3T  ON4    -0.68
ATOM H3T  HN4     0.34
BOND O3'  P3     P3  O1P3   P3  O2P3   P3  O3T  O3T  H3T  
DONO H3T  O3T                                            
ACCE O3T
ACCE O1P2
ACCE O2P3
! Build in B-DNA-like conformation (NF)
BILD C4'   C3'  O3' P3     0.0000  000.00  155.00   000.00   0.0000
BILD C3'   O3'  P3  O3T    0.0000  000.00  -95.20   000.00   0.0000
BILD O3T   O3' *P3  O1P3   0.0000  000.00 -115.82   000.00   0.0000
BILD O3T   O3' *P3  O2P3   0.0000  000.00  115.90   000.00   0.0000
BILD H3T   O3T  P3  O3'    0.0000  000.00  -46.90   000.00   0.0000

PRES 3POM        -1.00  ! 3'terminal Methyl Phosphate patch
                        ! use in generate statement
! To build model compound with OPO3-CH3 at the 3' end (nicolas)
GROUP
ATOM C3'  CN7     0.01
ATOM H3'  HN7     0.09
ATOM P3   P       1.50
ATOM O1P3 ON3    -0.78
ATOM O2P3 ON3    -0.78
ATOM O3'  ON2    -0.57
ATOM O3T  ON2    -0.57
ATOM C3T  CN9    -0.17
ATOM H3T1 HN9     0.09
ATOM H3T2 HN9     0.09
ATOM H3T3 HN9     0.09

BOND O3'  P3     P3   O1P3  P3   O2P3   P3  O3T  O3T C3T 
BOND C3T  H3T1   C3T  H3T2  C3T  H3T3
ACCE O3'
ACCE O5'
ACCE O1P2
ACCE O1P3
BILD C4'   C3'  O3' P3     0.0000  000.00  155.00   000.00   0.0000
BILD C3'   O3'  P3  O3T    0.0000  000.00  -95.22   000.00   0.0000
BILD O3T   O3' *P3  O1P3   0.0000  000.00 -115.82   000.00   0.0000
BILD O3T   O3' *P3  O2P3   0.0000  000.00  115.90   000.00   0.0000
BILD C3T   O3T  P3  O3'    0.0000  000.00  -46.90   000.00   0.0000
BILD H3T1  C3T  O3T P3     0.0000  000.00  180.00   000.00   0.0000
BILD H3T2  C3T  O3T P3     0.0000  000.00   60.00   000.00   0.0000
BILD H3T3  C3T  O3T P3     0.0000  000.00  -60.00   000.00   0.0000

PRES 3PO3        -2.00  ! 3'terminal PHOSPHATE patch
                        ! use in generate statement
			! Added by Nicolas, to be consistent with model componds
GROUP
ATOM C3'  CN7    -0.09
ATOM H3'  HN7     0.09
ATOM P3   P       1.10
ATOM O3'  ON2    -0.40
ATOM O1P3 ON3    -0.90
ATOM O2P3 ON3    -0.90
ATOM O3P3 ON3    -0.90
BOND O3'  P3     P3  O1P3   P3  O2P3   P3  O3P3
ACCE O1P2
ACCE O1P3
BILD C4'  C3'  O3'  P3     0.0000  000.00  180.00   000.00   0.0000
BILD C3'  O3'  P3   O3P3   0.0000  000.00  -39.52   000.00   0.0000
BILD O3P3 O3'  *P3  O1P3   0.0000  000.00 -115.82   000.00   0.0000
BILD O3P3 O3'  *P3  O2P3   0.0000  000.00  115.90   000.00   0.0000
BILD O3'  P3   O3P3 O3T    0.0000  000.00  180.00   000.00   0.0000
BILD P3   O3P3 O3T  H3T    0.0000  000.00  180.00   000.00   0.0000

PRES DELB         0.00     ! patch to delete all possible base atoms
                           ! of Cyt,Gua,Ade,Thy and Ura
                           !
!note: error messages will be obtained due to atoms not present in
!residue being "deleted" by this patch
!cyt section
DELE ATOM N1   
DELE ATOM C6   
DELE ATOM H6   
DELE ATOM C2   
DELE ATOM O2   
DELE ATOM N3   
DELE ATOM C4   
DELE ATOM N4   
DELE ATOM H41  
DELE ATOM H42  
DELE ATOM C5   
DELE ATOM H5   
!gua section
DELE ATOM N9   
DELE ATOM H1   
DELE ATOM N2   
DELE ATOM H21  
DELE ATOM H22  
DELE ATOM O6   
DELE ATOM N7   
DELE ATOM C8   
DELE ATOM H8   
!ade section
DELE ATOM H2   
DELE ATOM N6   
DELE ATOM H61  
DELE ATOM H62  
!thy/ura section
DELE ATOM H3   
DELE ATOM O4   
DELE ATOM C5M  
DELE ATOM H51  
DELE ATOM H52  
DELE ATOM H53  

PRES CY35    0.0   ! patch to make a cyclic 3'-5' nucleotide
                   ! use AUTOGEN ANGLE DIHE after this patch
BOND O3' P         ! but before water-generation

PRES LKNA    0.0   ! Patch to join to nucleic acid segments (eg for IMAGES)
                   ! eg: patch sega 10 segb 1
                   ! sega should have std 3' (gene sega ... last none)
                   ! segb should have std 5' (gene segb ... first none)
                   ! USE AUTOgen ANGL DIHE after this patch,
                   ! but before water-generation
BOND 1O3'  2P
!following commented due to use of autogenerate
!THET 1C3'  1O3'  2P
!THET 1O3'  2P    2O5'
!THET 1O3'  2P    2O1P
!THET 1O3'  2P    2O2P
!DIHE 1O3'  2P    2O5'  2C5'       1O3'  2P    2O5'  2C5'
!DIHE 1C4'  1C3'  1O3'  2P
!DIHE 1C3'  1O3'  2P    2O5'       1C3'  1O3'  2P    2O5'
IC  1O3'  2P    2O5' 2C5'   1.6001  101.45  -39.25  119.00   1.4401
IC  1O3'  2O5' *2P   2O1P   1.6001  101.45 -115.82  109.74   1.4802
IC  1O3'  2O5' *2P   2O2P   1.6001  101.45  115.90  109.80   1.4801
IC  1C4'  1C3'  1O3' 2P     1.5284  111.92  159.13  119.05   1.6001
IC  1C3'  1O3'  2P   2O5'   1.4212  119.05  -98.86  101.45   1.5996

RESI TIP3         0.00   ! TIPS3P WATER MODEL  
                         ! GENERATE USING NOANGLE NODIHEDRAL
GROUP   
ATOM OH2  OT     -0.834
ATOM H1   HT      0.417 
ATOM H2   HT      0.417  
BOND OH2  H1     OH2  H2    H1   H2    ! THE LAST BOND IS NEEDED FOR SHAKE
ANGLE H1 OH2 H2    ! REQUIRED
ACCEPTOR OH2   
PATCHING FIRS NONE LAST NONE   

RESI TP3M         0.000  ! "mmff" water model, as an analog of tip3p
GROUP
ATOM OH2  OT     -0.834  ! these charges are replaced by the mmff setup
ATOM H1   HT      0.417  ! these charges are replaced by the mmff setup
ATOM H2   HT      0.417  ! these charges are replaced by the mmff setup
BOND OH2 H1 OH2 H2       ! omits the H1-H2 bond, which is needed for shake with tip3p
ANGLE H1 OH2 H2          ! required
ACCEPTOR OH2
PATCHING FIRS NONE LAST NONE

! Ion parameters from Benoit Roux and Coworkers
! As of 8/98 no NBFIX terms required
! 
RESI SOD       1.00 ! Sodium Ion
GROUP   
ATOM SOD  SOD  1.00
PATCHING FIRST NONE LAST NONE   

RESI MG        2.00 ! Magnesium Ion
GROUP   
ATOM MG   MG   2.00
PATCHING FIRST NONE LAST NONE   

RESI POT       1.00 ! Potassium Ion
GROUP
ATOM POT   POT 1.00
PATCHING FIRST NONE LAST NONE

RESI CES       1.00 ! Cesium Ion
GROUP
ATOM CES  CES  1.00
PATCHING FIRST NONE LAST NONE

RESI CAL       2.00 ! Calcium Ion
GROUP
ATOM CAL  CAL  2.00
PATCHING FIRST NONE LAST NONE

RESI CLA      -1.00 ! Chloride Ion
GROUP
ATOM CLA  CLA -1.00
PATCHING FIRST NONE LAST NONE

RESI ZN2       2.00 ! Zinc ion, Roland Stote
GROUP
ATOM ZN   ZN   2.00
PATCHING FIRST NONE LAST NONE

!lipid section
RESI LPPC        0.00 ! deoxylysophosphatidylcholine 
! Polar Head and glycerol backbone
GROUP                 !          H15B
ATOM N    NTL   -0.60 !            |
ATOM C13  CTL5  -0.35 !      H15A-C15-H15C
ATOM H13A HL     0.25 !            | 
ATOM H13B HL     0.25 !    H13B    |    H14A
ATOM H13C HL     0.25 !      |     |     |
ATOM C14  CTL5  -0.35 !H13A-C13----N----C14-H14B     (+)
ATOM H14A HL     0.25 !      |     |     |
ATOM H14B HL     0.25 !    H13C    |    H14C
ATOM H14C HL     0.25 !            |
ATOM C15  CTL5  -0.35 !            |
ATOM H15A HL     0.25 !            |    alpha6
ATOM H15B HL     0.25 !            |  
ATOM H15C HL     0.25 !            |
ATOM C12  CTL2  -0.10 !     H12A--C12---H12B     
ATOM H12A HL     0.25 !            |
ATOM H12B HL     0.25 !            |    
GROUP                 !                  alpha5
ATOM C11  CTL2  -0.08 !            |
ATOM H11A HAL2   0.09 !     H11A--C11---H11B
ATOM H11B HAL2   0.09 !            |     alpha4
ATOM P    PL     1.50 !   (-) O13  O12
ATOM O13  O2L   -0.78 !         \ /      alpha3
ATOM O14  O2L   -0.78 !          P (+)
ATOM O11  OSL   -0.57 !         / \      alpha2
ATOM O12  OSL   -0.57 !   (-) O14  O11
ATOM C1   CTL2  -0.08 !            |     alpha1
ATOM HA   HAL2   0.09 !       HA---C1---HB
ATOM HB   HAL2   0.09 !            |     theta1
GROUP                 !            |
ATOM C2   CTL2  -0.18 !       HR---C2----HS
ATOM HS   HAL2   0.09 !            | 
ATOM HR   HAL2   0.09 !            | 
GROUP                 !            |
ATOM C3   CTL2  -0.05 !       HX---C3---HY 
ATOM HX   HAL2   0.09 !            |
ATOM HY   HAL2   0.09 !            |   gamma1
ATOM O31  OSL   -0.34 !      O32  O31
ATOM C31  CL     0.63 !       \\ /    gamma2
ATOM O32  OBL   -0.52 !        C31
ATOM C32  CTL2  -0.08 !         |     gamma3
ATOM H2X  HAL2   0.09 !  H2X---C32---H2Y
ATOM H2Y  HAL2   0.09 !         |
GROUP                 !
ATOM C33  CTL2  -0.18 !         |
ATOM H3X  HAL2   0.09 !  H3X---C33---H3Y 
ATOM H3Y  HAL2   0.09 !         |
GROUP                 !
ATOM C34  CTL2  -0.18 !         |
ATOM H4X  HAL2   0.09 !  H4X---C34---H4Y
ATOM H4Y  HAL2   0.09 !         |
GROUP                 !
ATOM C35  CTL2  -0.18 !         |
ATOM H5X  HAL2   0.09 !  H5X---C35---H5Y
ATOM H5Y  HAL2   0.09 !         |
GROUP                 !
ATOM C36  CTL2  -0.18 !         |
ATOM H6X  HAL2   0.09 !  H6X---C36---H6Y
ATOM H6Y  HAL2   0.09 !         |
GROUP                 !
ATOM C37  CTL2  -0.18 !         |
ATOM H7X  HAL2   0.09 !  H7X---C37---H7Y
ATOM H7Y  HAL2   0.09 !         |
GROUP                 !
ATOM C38  CTL2  -0.18 !         |
ATOM H8X  HAL2   0.09 !  H8X---C38---H8Y
ATOM H8Y  HAL2   0.09 !         |
GROUP                 !
ATOM C39  CTL2  -0.18 !         |
ATOM H9X  HAL2   0.09 !  H9X---C39---H9Y 
ATOM H9Y  HAL2   0.09 !         |
GROUP                 !
ATOM C310 CTL2  -0.18 !         |
ATOM H10X HAL2   0.09 ! H10X---C310--H10Y
ATOM H10Y HAL2   0.09 !         |
GROUP                 !
ATOM C311 CTL2  -0.18 !         |
ATOM H11X HAL2   0.09 ! H11X---C311--H11Y
ATOM H11Y HAL2   0.09 !         |
GROUP                 !
ATOM C312 CTL3  -0.27 !         |
ATOM H12X HAL3   0.09 ! H12X---C312--H12Y
ATOM H12Y HAL3   0.09 !         |
ATOM H12Z HAL3   0.09 !        H12Z
                      !
! Polar Head
BOND  N    C13       N    C14       N    C15       
BOND  C13  H13A      C13  H13B      C13  H13C 
BOND  C14  H14A      C14  H14B      C14  H14C 
BOND  C15  H15A      C15  H15B      C15  H15C 
BOND  N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12   
BOND  O12  P         P    O11       P    O13       P    O14 
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11       
BOND  C2   HS        C2    HR       C2   C3
BOND  C3   HX        C3    HY       C3   O31

! Chain #3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33 
BOND  C33  H3X       C33  H3Y       C33  C34 
BOND  C34  H4X       C34  H4Y       C34  C35 
BOND  C35  H5X       C35  H5Y       C35  C36 
BOND  C36  H6X       C36  H6Y       C36  C37 
BOND  C37  H7X       C37  H7Y       C37  C38 
BOND  C38  H8X       C38  H8Y       C38  C39 
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 H12Z

IMPR C31 O31 C32 O32 

! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     C13    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   C13  *N     C14    0.0  0.0  120.0  0.0  0.0
IC       C12   C13  *N     C15    0.0  0.0  240.0  0.0  0.0

! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    O31    0.0  0.0  180.0  0.0  0.0 !theta3

! Chain 3
IC       C2    C3    O31   C31    0.0  0.0 -120.0  0.0  0.0 !gamma1
IC       C3    O31   C31   C32    0.0  0.0  180.0  0.0  0.0 !gamma2
IC       O31   C31   C32   C33    0.0  0.0  180.0  0.0  0.0 !gamma3
IC       C32   O31  *C31   O32    0.0  0.0  180.0  0.0  0.0
IC       C31   C32   C33   C34    0.0  0.0  180.0  0.0  0.0 !gamma4
IC       C32   C33   C34   C35    0.0  0.0  180.0  0.0  0.0 !gamma5
IC       C33   C34   C35   C36    0.0  0.0  180.0  0.0  0.0 !gamma6
IC       C34   C35   C36   C37    0.0  0.0  180.0  0.0  0.0 !gamma7
IC       C35   C36   C37   C38    0.0  0.0  180.0  0.0  0.0 !gamma8
IC       C36   C37   C38   C39    0.0  0.0  180.0  0.0  0.0 !gamma9
IC       C37   C38   C39   C310   0.0  0.0  180.0  0.0  0.0 !gamma10
IC       C38   C39   C310  C311   0.0  0.0  180.0  0.0  0.0 !gamma11
IC       C39   C310  C311  C312   0.0  0.0  180.0  0.0  0.0 !gamma12

RESI GPE          0.00 ! L-alpha-glycerylphosphorylethanolamine
!
GROUP                  !
ATOM N     NH3L  -0.30 !           HN2
ATOM HN1   HCL    0.33 !            |
ATOM HN2   HCL    0.33 !  (+) HN1---N---HN3
ATOM HN3   HCL    0.33 !            |
ATOM C12   CTL2   0.13 !            |
ATOM H12A  HAL2   0.09 !     H12A--C12---H12B
ATOM H12B  HAL2   0.09 !            |
GROUP                  !            |     alpha5
ATOM C11  CTL2   -0.08 !            |
ATOM H11A HAL2    0.09 !     H11A--C11---H11B
ATOM H11B HAL2    0.09 !            |     alpha4
ATOM P    PL      1.50 !   (-) O13  O12
ATOM O13  O2L    -0.78 !         \ /      alpha3
ATOM O14  O2L    -0.78 !          P (+)
ATOM O11  OSL    -0.57 !         / \      alpha2
ATOM O12  OSL    -0.57 !   (-) O14  O11
ATOM C1   CTL2   -0.08 !            |     alpha1
ATOM HA   HAL2    0.09 !       HA---C1---HB
ATOM HB   HAL2    0.09 !            |     theta1
GROUP                  !            | 
ATOM C2  CTL1     0.14 !            |
ATOM HS  HAL1     0.09 !         HS-C2-OH2-HO2
ATOM OH2  OHL    -0.66 !            |
ATOM HO2  HOL     0.43 !            |       
GROUP                  !            |  
ATOM C3  CTL2     0.05 !            |
ATOM HX  HAL2     0.09 !         HX-C3-OH3-HO3
ATOM HY  HAL2     0.09 !            |
ATOM OH3  OHL    -0.66 !            HY
ATOM HO3  HOL     0.43 !
! Polar Head
BOND  N    HN1       N    HN2       N    HN3       N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12
BOND  O12  P         P    O11       P    O13       P    O14
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   OH2
BOND  C3   HX        C3    HY       C3   OH3
BOND  OH2  HO2
BOND  OH3  HO3
!
! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     HN1    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   HN1  *N     HN2    0.0  0.0  120.0  0.0  0.0
IC       C12   HN1  *N     HN3    0.0  0.0  240.0  0.0  0.0
! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    OH3    0.0  0.0  180.0  0.0  0.0 !theta3
IC       C1    C3   *C2    OH2    0.0  0.0 -120.0  0.0  0.0
! for stereo-specific phopholipid at carbon C2 (labeled hydrogen S)
IC       O11   C2   *C1    HA     0.0  0.0 +120.0  0.0  0.0
IC       O11   C2   *C1    HB     0.0  0.0 -120.0  0.0  0.0
IC       OH2   C1   *C2    HS     0.0  0.0 +120.0  0.0  0.0
IC       OH3   C2   *C3    HX     0.0  0.0 +120.0  0.0  0.0
IC       OH3   C2   *C3    HY     0.0  0.0 -120.0  0.0  0.0
IC       C1    C2    OH2   HO2    0.0  0.0  180.0  0.0  0.0 !beta1
IC       C2    C3    OH3   HO3    0.0  0.0 -120.0  0.0  0.0 !gamma1

RESI DLPE         0.00 ! 1,2 dilauroyl-DL-Phosphatidylethanolamine
!
!  R1 - CH2        
!       |          (angles and atom names from Sundaralingam)
!  R2 - CH
!       |
!       CH2 - PO4 - CH2 - CH2 - NH3
!
! Polar Head and glycerol backbone
GROUP                  !
ATOM N     NH3L  -0.30 !           HN2
ATOM HN1   HCL    0.33 !            |
ATOM HN2   HCL    0.33 !  (+) HN1---N---HN3
ATOM HN3   HCL    0.33 !            |
ATOM C12   CTL2   0.13 !            |
ATOM H12A  HAL2   0.09 !     H12A--C12---H12B
ATOM H12B  HAL2   0.09 !            |
GROUP                  !            |     alpha5
ATOM C11  CTL2   -0.08 !            |
ATOM H11A HAL2    0.09 !     H11A--C11---H11B
ATOM H11B HAL2    0.09 !            |     alpha4
ATOM P    PL      1.50 !   (-) O13  O12
ATOM O13  O2L    -0.78 !         \ /      alpha3
ATOM O14  O2L    -0.78 !          P (+)
ATOM O11  OSL    -0.57 !         / \      alpha2
ATOM O12  OSL    -0.57 !   (-) O14  O11
ATOM C1   CTL2   -0.08 !            |     alpha1
ATOM HA   HAL2    0.09 !      H1A---C1---H1B
ATOM HB   HAL2    0.09 !            |     theta1
GROUP                  !            |
ATOM C2   CTL1    0.04 !       HS---C2- - - - - - -
ATOM HS   HAL1    0.09 !            | beta1        |
ATOM O21  OSL    -0.34 !       O22  O21          theta3
ATOM C21  CL      0.63 !        \\ /  beta2        |
ATOM O22  OBL    -0.52 !          C21
ATOM C22  CTL2   -0.08 !          |   beta3        |
ATOM H2R  HAL2    0.09 !   H2R---C22---H2S
ATOM H2S  HAL2    0.09 !          |                |
GROUP                  !              beta4
ATOM C3   CTL2   -0.05 !          |                |
ATOM HX   HAL2    0.09 !                      HX---C3---HY
ATOM HY   HAL2    0.09 !          |                |   gamma1
ATOM O31  OSL    -0.34 !                      O32  O31
ATOM C31  CL      0.63 !          |            \\ /    gamma2
ATOM O32  OBL    -0.52 !                         C31
ATOM C32  CTL2   -0.08 !          |              |     gamma3
ATOM H2X  HAL2    0.09 !                  H2X---C32---H2Y
ATOM H2Y  HAL2    0.09 !          |              |
GROUP                  !                               gamma4
ATOM C23  CTL2   -0.18 !          |              |
ATOM H3R  HAL2    0.09 !   H3R ---C23---H3S
ATOM H3S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C24  CTL2   -0.18 !          |
ATOM H4R  HAL2    0.09 !   H4R ---C24---H4S      |
ATOM H4S  HAL2    0.09 !          |
GROUP                  !
ATOM C25  CTL2   -0.18 !          |              |
ATOM H5R  HAL2    0.09 !   H5R ---C25---H5S
ATOM H5S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C26  CTL2   -0.18 !          |
ATOM H6R  HAL2    0.09 !   H6R ---C26---H6S      |
ATOM H6S  HAL2    0.09 !          |
GROUP                  !
ATOM C27  CTL2   -0.18 !          |              |
ATOM H7R  HAL2    0.09 !   H7R ---C27---H7S
ATOM H7S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C28  CTL2   -0.18 !          |
ATOM H8R  HAL2    0.09 !   H8R ---C28---H8S      |
ATOM H8S  HAL2    0.09 !          |
GROUP                  !
ATOM C29  CTL2   -0.18 !          |              |
ATOM H9R  HAL2    0.09 !   H9R ---C29---H9S
ATOM H9S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C210 CTL2   -0.18 !          |
ATOM H10R HAL2    0.09 !   H10R---C210--H10S     |
ATOM H10S HAL2    0.09 !          |
GROUP                  !
ATOM C211 CTL2   -0.18 !          |              |
ATOM H11R HAL2    0.09 !   H11R---C211--H11S
ATOM H11S HAL2    0.09 !          |              |
GROUP                  !
ATOM C212 CTL3   -0.27 !          |
ATOM H12R HAL3    0.09 !   H12R---C212--H12S     |
ATOM H12S HAL3    0.09 !          |
ATOM H12T HAL3    0.09 !         H12T            |
GROUP                  !
ATOM C33  CTL2   -0.18 !                         |
ATOM H3X  HAL2    0.09 !                  H3X ---C33---H3Y
ATOM H3Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C34  CTL2   -0.18 !                         |
ATOM H4X  HAL2    0.09 !                  H4X ---C34---H4Y
ATOM H4Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C35  CTL2   -0.18 !                         |
ATOM H5X  HAL2    0.09 !                  H5X ---C35---H5Y
ATOM H5Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C36  CTL2   -0.18 !                         |
ATOM H6X  HAL2    0.09 !                  H6X ---C36---H6Y
ATOM H6Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C37  CTL2   -0.18 !                         |
ATOM H7X  HAL2    0.09 !                  H7X ---C37---H7Y
ATOM H7Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C38  CTL2   -0.18 !                         |
ATOM H8X  HAL2    0.09 !                  H8X ---C38---H8Y
ATOM H8Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C39  CTL2   -0.18 !                         |
ATOM H9X  HAL2    0.09 !                  H9X ---C39---H9Y
ATOM H9Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C310 CTL2   -0.18 !                         |
ATOM H10X HAL2    0.09 !                  H10X---C310--H10Y
ATOM H10Y HAL2    0.09 !                         |
GROUP                  !
ATOM C311 CTL2   -0.18 !                         |
ATOM H11X HAL2    0.09 !                  H11X---C311--H11Y
ATOM H11Y HAL2    0.09 !                         |
GROUP                  !
ATOM C312 CTL3   -0.27 !                         |
ATOM H12X HAL3    0.09 !                  H12X---C312--H12Y
ATOM H12Y HAL3    0.09 !                         |
ATOM H12Z HAL3    0.09 !                         H12Z
 
! Polar Head
BOND  N    HN1       N    HN2       N    HN3       N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12
BOND  O12  P         P    O11       P    O13       P    O14
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain #2
BOND  O21  C21
BOND  C21  C22
DOUBLE  C21  O22
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H9R       C29  H9S       C29  C210
BOND  C210 H10R      C210 H10S      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 H12T
! Chain #3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 H12Z

IMPR C21 O21 C22 O22    C31 O31 C32 O32 
! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     HN1    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   HN1  *N     HN2    0.0  0.0  120.0  0.0  0.0
IC       C12   HN1  *N     HN3    0.0  0.0  240.0  0.0  0.0
! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    O31    0.0  0.0  180.0  0.0  0.0 !theta3
IC       C1    C3   *C2    O21    0.0  0.0 -120.0  0.0  0.0
! for stereo-specific phopholipid at carbon C2 (labeled hydrogen S)
IC       O11   C2   *C1    HA     0.0  0.0 +120.0  0.0  0.0
IC       O11   C2   *C1    HB     0.0  0.0 -120.0  0.0  0.0
IC       O21   C1   *C2    HS     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HX     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HY     0.0  0.0 -120.0  0.0  0.0
! Chain 1
IC       C1    C2    O21   C21    0.0  0.0  180.0  0.0  0.0 !beta1
IC       C2    O21   C21   C22    0.0  0.0  120.0  0.0  0.0 !beta2
IC       O21   C21   C22   C23    0.0  0.0  180.0  0.0  0.0 !beta3
IC       C22   O21  *C21   O22    0.0  0.0  180.0  0.0  0.0
IC       C21   C22   C23   C24    0.0  0.0  180.0  0.0  0.0 !beta4
IC       C22   C23   C24   C25    0.0  0.0  180.0  0.0  0.0 !beta5
IC       C23   C24   C25   C26    0.0  0.0  180.0  0.0  0.0 !beta6
IC       C24   C25   C26   C27    0.0  0.0  180.0  0.0  0.0 !beta7
IC       C25   C26   C27   C28    0.0  0.0  180.0  0.0  0.0 !beta8
IC       C26   C27   C28   C29    0.0  0.0  180.0  0.0  0.0 !beta9
IC       C27   C28   C29   C210   0.0  0.0  180.0  0.0  0.0 !beta10
IC       C28   C29   C210  C211   0.0  0.0  180.0  0.0  0.0 !beta11
IC       C29   C210  C211  C212   0.0  0.0  180.0  0.0  0.0 !beta12
! Chain 2
IC       C2    C3    O31   C31    0.0  0.0 -120.0  0.0  0.0 !gamma1
IC       C3    O31   C31   C32    0.0  0.0  180.0  0.0  0.0 !gamma2
IC       O31   C31   C32   C33    0.0  0.0  180.0  0.0  0.0 !gamma3
IC       C32   O31  *C31   O32    0.0  0.0  180.0  0.0  0.0
IC       C31   C32   C33   C34    0.0  0.0  180.0  0.0  0.0 !gamma4
IC       C32   C33   C34   C35    0.0  0.0  180.0  0.0  0.0 !gamma5
IC       C33   C34   C35   C36    0.0  0.0  180.0  0.0  0.0 !gamma6
IC       C34   C35   C36   C37    0.0  0.0  180.0  0.0  0.0 !gamma7
IC       C35   C36   C37   C38    0.0  0.0  180.0  0.0  0.0 !gamma8
IC       C36   C37   C38   C39    0.0  0.0  180.0  0.0  0.0 !gamma9
IC       C37   C38   C39   C310   0.0  0.0  180.0  0.0  0.0 !gamma10
IC       C38   C39   C310  C311   0.0  0.0  180.0  0.0  0.0 !gamma11
IC       C39   C310  C311  C312   0.0  0.0  180.0  0.0  0.0 !gamma12

RESI DMPC         0.00 ! 1,2 dimiristoyl-SN-glycero-3-Phosphorylcholine
!
!  R1 - CH2        
!       |          (angles and atom names from Sundaralingam)
!  R2 - CH
!       |
!       CH2 - PO4 - CH2 - CH2 - N(CH3)3
!
! Polar Head and glycerol backbone
GROUP                 !          H15B
ATOM N    NTL   -0.60 !            |
ATOM C13  CTL5  -0.35 !      H15A-C15-H15C
ATOM H13A HL     0.25 !            | 
ATOM H13B HL     0.25 !    H13B    |    H14A
ATOM H13C HL     0.25 !      |     |     |
ATOM C14  CTL5  -0.35 !H13A-C13----N----C14-H14B     (+)
ATOM H14A HL     0.25 !      |     |     |
ATOM H14B HL     0.25 !    H13C    |    H14C
ATOM H14C HL     0.25 !            |
ATOM C15  CTL5  -0.35 !            |
ATOM H15A HL     0.25 !            |    alpha6
ATOM H15B HL     0.25 !            |  
ATOM H15C HL     0.25 !            |
ATOM C12  CTL2  -0.10 !     H12A--C12---H12B     
ATOM H12A HL     0.25 !            |
ATOM H12B HL     0.25 !            |    
GROUP                 !                  alpha5
ATOM C11  CTL2  -0.08 !            |
ATOM H11A HAL2   0.09 !     H11A--C11---H11B
ATOM H11B HAL2   0.09 !            |     alpha4
ATOM P    PL     1.50 !   (-) O13  O12
ATOM O13  O2L   -0.78 !         \ /      alpha3
ATOM O14  O2L   -0.78 !          P (+)
ATOM O11  OSL   -0.57 !         / \      alpha2
ATOM O12  OSL   -0.57 !   (-) O14  O11
ATOM C1   CTL2  -0.08 !            |     alpha1
ATOM HA   HAL2   0.09 !       HA---C1---HB
ATOM HB   HAL2   0.09 !            |     theta1
GROUP                 !            |
ATOM C2   CTL1   0.04 !       HS---C2- - - - - - -
ATOM HS   HAL1   0.09 !            | beta1        |
ATOM O21  OSL   -0.34 !       O22  O21          theta3
ATOM C21  CL     0.63 !        \\ /  beta2        |
ATOM O22  OBL   -0.52 !          C21
ATOM C22  CTL2  -0.08 !          |   beta3        |
ATOM H2R  HAL2   0.09 !   H2R---C22---H2S
ATOM H2S  HAL2   0.09 !          |                |
GROUP                 !              beta4
ATOM C3   CTL2  -0.05 !          |                |
ATOM HX   HAL2   0.09 !                      HX---C3---HY
ATOM HY   HAL2   0.09 !          |                |   gamma1
ATOM O31  OSL   -0.34 !                      O32  O31
ATOM C31  CL     0.63 !          |            \\ /    gamma2
ATOM O32  OBL   -0.52 !                         C31
ATOM C32  CTL2  -0.08 !          |              |     gamma3
ATOM H2X  HAL2   0.09 !                  H2X---C32---H2Y
ATOM H2Y  HAL2   0.09 !          |              |
GROUP                 !                               gamma4
ATOM C23  CTL2  -0.18 !          |              |
ATOM H3R  HAL2   0.09 !   H3R ---C23---H3S
ATOM H3S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C24  CTL2  -0.18 !          |
ATOM H4R  HAL2   0.09 !   H4R ---C24---H4S      |
ATOM H4S  HAL2   0.09 !          |
GROUP                 !
ATOM C25  CTL2  -0.18 !          |              |
ATOM H5R  HAL2   0.09 !   H5R ---C25---H5S
ATOM H5S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C26  CTL2  -0.18 !          |
ATOM H6R  HAL2   0.09 !   H6R ---C26---H6S      |
ATOM H6S  HAL2   0.09 !          |
GROUP                 !
ATOM C27  CTL2  -0.18 !          |              |
ATOM H7R  HAL2   0.09 !   H7R ---C27---H7S
ATOM H7S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C28  CTL2  -0.18 !          |
ATOM H8R  HAL2   0.09 !   H8R ---C28---H8S      |
ATOM H8S  HAL2   0.09 !          |
GROUP                 !
ATOM C29  CTL2  -0.18 !          |              |
ATOM H9R  HAL2   0.09 !   H9R ---C29---H9S
ATOM H9S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C210 CTL2  -0.18 !          |
ATOM H10R HAL2   0.09 !   H10R---C210--H10S     |
ATOM H10S HAL2   0.09 !          |
GROUP                 !
ATOM C211 CTL2  -0.18 !          |              |
ATOM H11R HAL2   0.09 !   H11R---C211--H11S
ATOM H11S HAL2   0.09 !          |              |
GROUP                 !
ATOM C212 CTL2  -0.18 !          |
ATOM H12R HAL2   0.09 !   H12R---C212--H12S     |
ATOM H12S HAL2   0.09 !          |
GROUP                 !
ATOM C213 CTL2  -0.18 !          |              |
ATOM H13R HAL2   0.09 !   H13R---C213--H13S
ATOM H13S HAL2   0.09 !          |              |
GROUP                 !
ATOM C214 CTL3  -0.27 !          |
ATOM H14R HAL3   0.09 !   H14R---C214--H14S     |
ATOM H14S HAL3   0.09 !          |
ATOM H14T HAL3   0.09 !         H14T            |
GROUP                 !
ATOM C33  CTL2  -0.18 !                         |
ATOM H3X  HAL2   0.09 !                  H3X ---C33---H3Y
ATOM H3Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C34  CTL2  -0.18 !                         |
ATOM H4X  HAL2   0.09 !                  H4X ---C34---H4Y
ATOM H4Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C35  CTL2  -0.18 !                         |
ATOM H5X  HAL2   0.09 !                  H5X ---C35---H5Y
ATOM H5Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C36  CTL2  -0.18 !                         |
ATOM H6X  HAL2   0.09 !                  H6X ---C36---H6Y
ATOM H6Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C37  CTL2  -0.18 !                         |
ATOM H7X  HAL2   0.09 !                  H7X ---C37---H7Y
ATOM H7Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C38  CTL2  -0.18 !                         |
ATOM H8X  HAL2   0.09 !                  H8X ---C38---H8Y
ATOM H8Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C39  CTL2  -0.18 !                         |
ATOM H9X  HAL2   0.09 !                  H9X ---C39---H9Y
ATOM H9Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C310 CTL2  -0.18 !                         |
ATOM H10X HAL2   0.09 !                  H10X---C310--H10Y
ATOM H10Y HAL2   0.09 !                         |
GROUP                 !
ATOM C311 CTL2  -0.18 !                         |
ATOM H11X HAL2   0.09 !                  H11X---C311--H11Y
ATOM H11Y HAL2   0.09 !                         |
GROUP                 !
ATOM C312 CTL2  -0.18 !                         |
ATOM H12X HAL2   0.09 !                  H12X---C312--H12Y
ATOM H12Y HAL2   0.09 !                         |
GROUP                 !
ATOM C313 CTL2  -0.18 !                         |
ATOM H13X HAL2   0.09 !                  H13X---C313--H13Y
ATOM H13Y HAL2   0.09 !                         |
GROUP                 !
ATOM C314 CTL3  -0.27 !                         |
ATOM H14X HAL3   0.09 !                  H14X---C314--H14Y
ATOM H14Y HAL3   0.09 !                         |
ATOM H14Z HAL3   0.09 !                         H14Z
 
! Polar Head
BOND  N    C13       N    C14       N    C15       
BOND  C13  H13A      C13  H13B      C13  H13C 
BOND  C14  H14A      C14  H14B      C14  H14C 
BOND  C15  H15A      C15  H15B      C15  H15C 
BOND  N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12   
BOND  O12  P         P    O11       P    O13       P    O14 
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain #2
BOND  O21  C21
BOND  C21  C22
DOUBLE C21  O22 
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H9R       C29  H9S       C29  C210
BOND  C210 H10R      C210 H10S      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 C213
BOND  C213 H13R      C213 H13S      C213 C214
BOND  C214 H14R      C214 H14S      C214 H14T
! Chain #3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 C313
BOND  C313 H13X      C313 H13Y      C313 C314
BOND  C314 H14X      C314 H14Y      C314 H14Z

IMPR C21 O21 C22 O22   C31 O31 C32 O32

! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     C13    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   C13  *N     C14    0.0  0.0  120.0  0.0  0.0
IC       C12   C13  *N     C15    0.0  0.0  240.0  0.0  0.0

! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    O31    0.0  0.0  180.0  0.0  0.0 !theta3
IC       C1    C3   *C2    O21    0.0  0.0 -120.0  0.0  0.0
! for stereo-specific phopholipid at carbon C2 (labeled hydrogen S)
IC       O11   C2   *C1    HA     0.0  0.0 +120.0  0.0  0.0
IC       O11   C2   *C1    HB     0.0  0.0 -120.0  0.0  0.0
IC       O21   C1   *C2    HS     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HX     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HY     0.0  0.0 -120.0  0.0  0.0
! Chain 1
IC       C1    C2    O21   C21    0.0  0.0  180.0  0.0  0.0 !beta1
IC       C2    O21   C21   C22    0.0  0.0  120.0  0.0  0.0 !beta2
IC       O21   C21   C22   C23    0.0  0.0  180.0  0.0  0.0 !beta3
IC       C22   O21  *C21   O22    0.0  0.0  180.0  0.0  0.0
IC       C21   C22   C23   C24    0.0  0.0  180.0  0.0  0.0 !beta4
IC       C22   C23   C24   C25    0.0  0.0  180.0  0.0  0.0 !beta5
IC       C23   C24   C25   C26    0.0  0.0  180.0  0.0  0.0 !beta6
IC       C24   C25   C26   C27    0.0  0.0  180.0  0.0  0.0 !beta7
IC       C25   C26   C27   C28    0.0  0.0  180.0  0.0  0.0 !beta8
IC       C26   C27   C28   C29    0.0  0.0  180.0  0.0  0.0 !beta9
IC       C27   C28   C29   C210   0.0  0.0  180.0  0.0  0.0 !beta10
IC       C28   C29   C210  C211   0.0  0.0  180.0  0.0  0.0 !beta11
IC       C29   C210  C211  C212   0.0  0.0  180.0  0.0  0.0 !beta12
IC       C210  C211  C212  C213   0.0  0.0  180.0  0.0  0.0 !beta13
IC       C211  C212  C213  C214   0.0  0.0  180.0  0.0  0.0 !beta14
! Chain 2
IC       C2    C3    O31   C31    0.0  0.0 -120.0  0.0  0.0 !gamma1
IC       C3    O31   C31   C32    0.0  0.0  180.0  0.0  0.0 !gamma2
IC       O31   C31   C32   C33    0.0  0.0  180.0  0.0  0.0 !gamma3
IC       C32   O31  *C31   O32    0.0  0.0  180.0  0.0  0.0
IC       C31   C32   C33   C34    0.0  0.0  180.0  0.0  0.0 !gamma4
IC       C32   C33   C34   C35    0.0  0.0  180.0  0.0  0.0 !gamma5
IC       C33   C34   C35   C36    0.0  0.0  180.0  0.0  0.0 !gamma6
IC       C34   C35   C36   C37    0.0  0.0  180.0  0.0  0.0 !gamma7
IC       C35   C36   C37   C38    0.0  0.0  180.0  0.0  0.0 !gamma8
IC       C36   C37   C38   C39    0.0  0.0  180.0  0.0  0.0 !gamma9
IC       C37   C38   C39   C310   0.0  0.0  180.0  0.0  0.0 !gamma10
IC       C38   C39   C310  C311   0.0  0.0  180.0  0.0  0.0 !gamma11
IC       C39   C310  C311  C312   0.0  0.0  180.0  0.0  0.0 !gamma12
IC       C310  C311  C312  C313   0.0  0.0  180.0  0.0  0.0 !gamma13
IC       C311  C312  C313  C314   0.0  0.0  180.0  0.0  0.0 !gamma14
 
RESI SDS         -1.00 ! Dodecylsulphate
                       ! based on methylsulfate
GROUP
ATOM S    SL      1.33 !           OS2(-1)
ATOM OS1  OSL    -0.28 !             |
ATOM OS2  O2L    -0.65 !   (-) OS2--S(+2)--OS4 (-)
ATOM OS3  O2L    -0.65 !             |
ATOM OS4  O2L    -0.65 !            OS1
ATOM C1   CTL2   -0.28 !              \
ATOM H11  HAL2    0.09 !          H11-C1-H12
ATOM H12  HAL2    0.09 !               |
GROUP                  !               |
ATOM C2   CTL2   -0.18 !          H21-C2-H22
ATOM H21  HAL2    0.09 !               |
ATOM H22  HAL2    0.09 !               |
GROUP                  !               |
ATOM C3   CTL2   -0.18 !          H31-C3-H32
ATOM H31  HAL2    0.09 !               |
ATOM H32  HAL2    0.09 !               |
GROUP                  !               |
ATOM C4   CTL2   -0.18 !          H41-C4-H42
ATOM H41  HAL2    0.09 !               |
ATOM H42  HAL2    0.09 !               |
GROUP                  !               |
ATOM C5   CTL2   -0.18 !          H51-C5-H52
ATOM H51  HAL2    0.09 !               |
ATOM H52  HAL2    0.09 !               |
GROUP                  !               |
ATOM C6   CTL2   -0.18 !          H61-C6-H62
ATOM H61  HAL2    0.09 !               |
ATOM H62  HAL2    0.09 !               |
GROUP                  !               |
ATOM C7   CTL2   -0.18 !          H71-C7-H72
ATOM H71  HAL2    0.09 !               |
ATOM H72  HAL2    0.09 !               |
GROUP                  !               |
ATOM C8   CTL2   -0.18 !          H81-C8-H82
ATOM H81  HAL2    0.09 !               |
ATOM H82  HAL2    0.09 !               |
GROUP                  !               |
ATOM C9   CTL2   -0.18 !          H91-C9-H92
ATOM H91  HAL2    0.09 !               |
ATOM H92  HAL2    0.09 !               |
GROUP                  !               |
ATOM C10  CTL2   -0.18 !         H101-C10-H102
ATOM H101 HAL2    0.09 !               |
ATOM H102 HAL2    0.09 !               |
GROUP                  !               |
ATOM C11  CTL2   -0.18 !         H111-C11-H112
ATOM H111 HAL2    0.09 !               |
ATOM H112 HAL2    0.09 !               |
GROUP                  !               |
ATOM C12  CTL3   -0.27 !         H121-C12-H123
ATOM H121 HAL3    0.09 !               |
ATOM H122 HAL3    0.09 !             H122
ATOM H123 HAL3    0.09 !

BOND  S   OS1 S   OS2  S   OS3  S  OS4 
BOND  OS1 C1  C1  H11  C1  H12  
BOND  C1  C2  C2  H21  C2  H22
BOND  C2  C3  C3  H31  C3  H32
BOND  C3  C4  C4  H41  C4  H42
BOND  C4  C5  C5  H51  C5  H52
BOND  C5  C6  C6  H61  C6  H62
BOND  C6  C7  C7  H71  C7  H72
BOND  C7  C8  C8  H81  C8  H82
BOND  C8  C9  C9  H91  C9  H92
BOND  C9  C10 C10 H101 C10 H102
BOND  C10 C11 C11 H111 C11 H112
BOND  C11 C12 C12 H121 C12 H122 C12 H123

ACCE  OS1
ACCE  OS2
ACCE  OS3
ACCE  OS4

IC C2   OS1  OS2  S    2.56     179.99      0.0      40.1      0.00
IC OS1  OS2  *S   OS3  2.37      40.1     120.0       0.00     0.00
IC OS1  OS2  *S   OS4  2.37      40.1    -120.0       0.00     0.00
IC OS2  S    OS1  C1   0.00       0.00    180.0       0.00     0.00
IC OS4  S    OS2  OS1  1.4530   113.50   -113.75     40.11     2.3733
IC OS2  S    OS2  OS3  1.4522     0.00      0.00     33.26     2.4296
IC OS3  S    OS1  OS4  1.4530   105.51    121.17     35.54     2.4088
IC OS1  S    OS3  OS2  1.5716   105.51    112.45     33.24     2.4296
IC C1   OS1  S    OS2  1.4263   114.59   -180.00    103.34     1.4522
IC S    OS1  C1   OS3  1.5716   114.59    -30.52     56.05     2.8947
IC OS1  S    OS4  OS2  1.5716   105.51   -112.45     33.24     2.4296
IC OS1  S    OS2  OS3  1.5716   103.34   -113.75     33.26     2.4296
IC OS1  S    OS3  OS2  1.5716   105.51    112.45     33.24     2.4296
IC OS4  S    OS2  OS1  1.4530   113.50   -113.75     40.11     2.3733
IC OS4  S    OS3  OS1  1.4530   114.15    115.37     38.95     2.4088
IC OS3  S    OS2  OS1  1.4530   113.50    113.75     40.11     2.3733
IC OS4  S    OS1  C1   1.4530   105.51    -60.58     114.59    1.4263
IC OS2  S    OS1  C1   1.4522   103.34   -180.00     114.59    1.4263
IC OS3  S    OS1  C1   1.4530   105.51     60.58     114.59    1.4263
! REMAINDER IS ALL TRANS
IC S    OS1  C1   C2   0.0        0.00    180.00       0.0     0.0
IC OS1  C1   C2   C3   0.0        0.00    180.00       0.0     0.0
IC C1   C2   C3   C4   0.0        0.00    180.00       0.0     0.0
IC C2   C3   C4   C5   0.0        0.00    180.00       0.0     0.0
IC C3   C4   C5   C6   0.0        0.00    180.00       0.0     0.0
IC C4   C5   C6   C7   0.0        0.00    180.00       0.0     0.0
IC C5   C6   C7   C8   0.0        0.00    180.00       0.0     0.0
IC C6   C7   C8   C9   0.0        0.00    180.00       0.0     0.0
IC C7   C8   C9   C10  0.0        0.00    180.00       0.0     0.0
IC C8   C9   C10  C11  0.0        0.00    180.00       0.0     0.0
IC C9   C10  C11  C12  0.0        0.00    180.00       0.0     0.0
IC OS1  C2   *C1  H11  0.0        0.00    120.00       0.0     0.0
IC OS1  C2   *C1  H12  0.0        0.00   -120.00       0.0     0.0
IC C1   C3   *C2  H21  0.0        0.00    120.00       0.0     0.0
IC C1   C3   *C2  H22  0.0        0.00   -120.00       0.0     0.0
IC C2   C4   *C3  H31  0.0        0.00    120.00       0.0     0.0
IC C2   C4   *C3  H32  0.0        0.00   -120.00       0.0     0.0
IC C3   C5   *C4  H41  0.0        0.00    120.00       0.0     0.0
IC C3   C5   *C4  H42  0.0        0.00   -120.00       0.0     0.0
IC C4   C6   *C5  H51  0.0        0.00    120.00       0.0     0.0
IC C4   C6   *C5  H52  0.0        0.00   -120.00       0.0     0.0
IC C5   C7   *C6  H61  0.0        0.00    120.00       0.0     0.0
IC C5   C7   *C6  H62  0.0        0.00   -120.00       0.0     0.0
IC C6   C8   *C7  H71  0.0        0.00    120.00       0.0     0.0
IC C6   C8   *C7  H72  0.0        0.00   -120.00       0.0     0.0
IC C7   C9   *C8  H81  0.0        0.00    120.00       0.0     0.0
IC C7   C9   *C8  H82  0.0        0.00   -120.00       0.0     0.0
IC C8   C10  *C9  H91  0.0        0.00    120.00       0.0     0.0
IC C8   C10  *C9  H92  0.0        0.00   -120.00       0.0     0.0
IC C9   C11  *C10 H101 0.0        0.00    120.00       0.0     0.0
IC C9   C11  *C10 H102 0.0        0.00   -120.00       0.0     0.0
IC C10  C12  *C11 H111 0.0        0.00    120.00       0.0     0.0
IC C10  C12  *C11 H112 0.0        0.00   -120.00       0.0     0.0
IC C10  C11  C12  H121 0.0        0.00    180.00       0.0     0.0
IC C11  H121 *C12 H122 0.0        0.00    120.00       0.0     0.0
IC C11  H121 *C12 H123 0.0        0.00   -120.00       0.0     0.0

RESI POPC         0.00 ! 1-palmytoil-2-oleoyl-sn-glycero-
!                        3-Phosphatidylcholine
!
! (May 14, 1999 Carlos F. Lopez)
!
!  Palmytoil - CH2        
!              |  
!      Oleyl - CH
!              |     (-)              (+)
!              CH2 - PO4 - CH2 - CH2 - N-(CH3)3
!
! Polar Head and glycerol backbone
GROUP                  !                 H31
ATOM N    NTL    -0.60 !                 |
ATOM C11  CTL2   -0.10 !             H33-C13-H32
ATOM C12  CTL5   -0.35 !                 |
ATOM C13  CTL5   -0.35 !           H21   |   H43
ATOM C14  CTL5   -0.35 !            |    |   |
ATOM H11  HL      0.25 !       H22-C12---N---C14-H42   (+)
ATOM H12  HL      0.25 !            |    |   |
ATOM H21  HL      0.25 !            H23  |   H41
ATOM H22  HL      0.25 !                 |
ATOM H23  HL      0.25 !                 |
ATOM H31  HL      0.25 !                 |
ATOM H32  HL      0.25 !             H11-C11-H12
ATOM H33  HL      0.25 !                 |
ATOM H41  HL      0.25 !                 |
ATOM H42  HL      0.25 !                 |
ATOM H43  HL      0.25 !                 |
GROUP                  !                 |
ATOM C15  CTL2   -0.08 !                 |
ATOM H51  HAL2    0.09 !           H51---C15---H52
ATOM H52  HAL2    0.09 !                 |
GROUP                  !                 |
ATOM P1   PL      1.50 !       (-) O3   O1
ATOM O3   O2L    -0.78 !             \ /
ATOM O4   O2L    -0.78 !              P1 (+)
ATOM O1   OSL    -0.57 !             / \
ATOM O2   OSL    -0.57 !       (-) O4   O2
GROUP                  !                 |
ATOM C1   CTL2   -0.08 !                 |     alpha1
ATOM HA   HAL2    0.09 !            HA---C1---HB
ATOM HB   HAL2    0.09 !                 |     theta1
GROUP                  !                 |
ATOM C2   CTL1    0.04 !            HS---C2--------------
ATOM HS   HAL1    0.09 !                 | beta1        |
ATOM O21  OSL    -0.34 !            O22  O21          theta3
ATOM C21  CL      0.63 !             \\ /  beta2        |
ATOM O22  OBL    -0.52 !               C21              |
ATOM C22  CTL2   -0.08 !               |   beta3        |
ATOM H2R  HAL2    0.09 !        H2R---C22---H2S         |
ATOM H2S  HAL2    0.09 !               |                |
GROUP                  !               |    beta4       |
ATOM C3   CTL2   -0.05 !               |                |
ATOM HX   HAL2    0.09 !               |           HX---C3---HY
ATOM HY   HAL2    0.09 !               |                |   gamma1
ATOM O31  OSL    -0.34 !               |           O32  O31
ATOM C31  CL      0.63 !               |            \\ /    gamma2
ATOM O32  OBL    -0.52 !               |              C31
ATOM C32  CTL2   -0.08 !               |              |     gamma3
ATOM H2X  HAL2    0.09 !               |        H2X---C32---H2Y
ATOM H2Y  HAL2    0.09 !               |              |
GROUP                  !               |              |      gamma4
ATOM C23  CTL2   -0.18 !               |              |
ATOM H3R  HAL2    0.09 !        H3R ---C23---H3S      |
ATOM H3S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C24  CTL2   -0.18 !               |              |
ATOM H4R  HAL2    0.09 !        H4R ---C24---H4S      |
ATOM H4S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C25  CTL2   -0.18 !               |              |
ATOM H5R  HAL2    0.09 !        H5R ---C25---H5S      |
ATOM H5S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C26  CTL2   -0.18 !               |              |
ATOM H6R  HAL2    0.09 !        H6R ---C26---H6S      |
ATOM H6S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C27  CTL2   -0.18 !               |              |
ATOM H7R  HAL2    0.09 !        H7R ---C27---H7S      |
ATOM H7S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C28  CTL2   -0.18 !               |              |
ATOM H8R  HAL2    0.09 !        H8R ---C28---H8S      |
ATOM H8S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C29  CEL1   -0.15 !               |              |
ATOM H91  HEL1    0.15 !        H91 ---C29            |
GROUP                  !               ||  (CIS)      |
ATOM C210 CEL1   -0.15 !               ||             |
ATOM H101 HEL1    0.15 !        H101---C210           |
GROUP                  !               |              |
ATOM C211 CTL2   -0.18 !               |              |
ATOM H11R HAL2    0.09 !        H11R---C211--H11S     |
ATOM H11S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C212 CTL2   -0.18 !               |              |
ATOM H12R HAL2    0.09 !        H12R---C212--H12S     |
ATOM H12S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C213 CTL2   -0.18 !               |              |
ATOM H13R HAL2    0.09 !        H13R---C213--H13S     |
ATOM H13S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C214 CTL2   -0.18 !               |              |
ATOM H14R HAL2    0.09 !        H14R---C214--H14S     |
ATOM H14S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C215 CTL2   -0.18 !               |              |
ATOM H15R HAL2    0.09 !        H15R---C215--H15S     |
ATOM H15S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C216 CTL2   -0.18 !               |              |
ATOM H16R HAL2    0.09 !        H16R---C216--H16S     |
ATOM H16S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C217 CTL2   -0.18 !               |              |
ATOM H17R HAL2    0.09 !        H17R---C217--H17S     |
ATOM H17S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C218 CTL3   -0.27 !               |              |
ATOM H18R HAL3    0.09 !        H18R---C218--H18S     |
ATOM H18S HAL3    0.09 !               |              |
ATOM H18T HAL3    0.09 !              H18T            |
GROUP                  !                              |
ATOM C33  CTL2   -0.18 !                              |
ATOM H3X  HAL2    0.09 !                       H3X ---C33---H3Y
ATOM H3Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C34  CTL2   -0.18 !                              |
ATOM H4X  HAL2    0.09 !                       H4X ---C34---H4Y
ATOM H4Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C35  CTL2   -0.18 !                              |
ATOM H5X  HAL2    0.09 !                       H5X ---C35---H5Y
ATOM H5Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C36  CTL2   -0.18 !                              |
ATOM H6X  HAL2    0.09 !                       H6X ---C36---H6Y
ATOM H6Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C37  CTL2   -0.18 !                              |
ATOM H7X  HAL2    0.09 !                       H7X ---C37---H7Y
ATOM H7Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C38  CTL2   -0.18 !                              |
ATOM H8X  HAL2    0.09 !                       H8X ---C38---H8Y
ATOM H8Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C39  CTL2   -0.18 !                              |
ATOM H9X  HAL2    0.09 !                       H9X ---C39---H9Y
ATOM H9Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C310 CTL2   -0.18 !                              |
ATOM H10X HAL2    0.09 !                       H10X---C310--H10Y
ATOM H10Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C311 CTL2   -0.18 !                              |
ATOM H11X HAL2    0.09 !                       H11X---C311--H11Y
ATOM H11Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C312 CTL2   -0.18 !                              |
ATOM H12X HAL2    0.09 !                       H12X---C312--H12Y
ATOM H12Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C313 CTL2   -0.18 !                              |
ATOM H13X HAL2    0.09 !                       H13X---C313--H13Y
ATOM H13Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C314 CTL2   -0.18 !                              |
ATOM H14X HAL2    0.09 !                       H14X---C314--H14Y
ATOM H14Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C315 CTL2   -0.18 !                              |
ATOM H15X HAL2    0.09 !                       H15X---C315--H15Y
ATOM H15Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C316 CTL3   -0.27 !                              |
ATOM H16X HAL3    0.09 !                       H16X---C316--H16Y
ATOM H16Y HAL3    0.09 !                              |
ATOM H16Z HAL3    0.09 !                              H16Z
 
!BONDING FROM PC
BOND N     C11       N     C12      N     C13     N     C14
BOND C11   H11       C11   H12      C11   C15
BOND C12   H21       C12   H22      C12   H23
BOND C13   H31       C13   H32      C13   H33
BOND C14   H41       C14   H42      C14   H43
BOND C15   H51       C15   H52
BOND P1    O1        P1    O2       P1    O3      P1    O4    
BOND O1    C15       O2    C1

! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain from C2
BOND  O21  C21
BOND  C21  C22
DOUBLE  C21  O22
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H91       
DOUBLE  C29 C210
BOND  C210 H101      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 C213
BOND  C213 H13R      C213 H13S      C213 C214
BOND  C214 H14R      C214 H14S      C214 C215
BOND  C215 H15R      C215 H15S      C215 C216
BOND  C216 H16R      C216 H16S      C216 C217
BOND  C217 H17R      C217 H17S      C217 C218
BOND  C218 H18R      C218 H18S      C218 H18T
! Chain From C3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 C313
BOND  C313 H13X      C313 H13Y      C313 C314
BOND  C314 H14X      C314 H14Y      C314 C315
BOND  C315 H15X      C315 H15Y      C315 C316
BOND  C316 H16X      C316 H16Y      C316 H16Z

IMPR C21 O21 C22 O22    C31 O31 C32 O32

!IC table from IC generate, geometry is guessed
IC C12  C11  *N   C13  1.4999  109.15  122.15  111.71   1.4949
IC C12  C11  *N   C14  1.4999  109.15 -116.51  109.19   1.5011
IC C12  N    C11  C15  1.4999  109.15   43.57  118.04   1.5524
IC C15  N    *C11 H11  1.5524  118.04 -121.93  109.13   1.0811
IC H11  N    *C11 H12  1.0811  109.13 -117.56  108.83   1.0835
IC C11  N    C12  H21  1.5284  109.15  -59.57  108.41   1.0953
IC H21  N    *C12 H22  1.0953  108.41 -116.60  113.14   1.0854
IC H21  N    *C12 H23  1.0953  108.41  118.64  112.84   1.0777
IC C11  N    C13  H31  1.5284  111.71  -61.34  110.98   1.0826
IC H31  N    *C13 H32  1.0826  110.98  121.24  110.98   1.0826
IC H31  N    *C13 H33  1.0826  110.98 -119.19  110.09   1.0845
IC C11  N    C14  H41  1.5284  109.19  173.62  112.23   1.0785
IC H41  N    *C14 H42  1.0785  112.23  125.69  112.79   1.0778
IC H41  N    *C14 H43  1.0785  112.23 -117.12  108.08   1.0983
IC N    C11  C15  O1   1.5284  118.04   63.61  111.07   1.4249
IC O1   C11  *C15 H51  1.4249  111.07 -126.47  109.40   1.1165
IC H51  C11  *C15 H52  1.1165  109.40 -115.09  108.53   1.1137
IC C11  C15  O1   P1   1.5524  111.07 -132.50  121.66   1.5873
IC C15  O1   P1   O2   1.4249  121.66   95.32   99.37   1.5870
IC O2   O1   *P1  O3   1.5870   99.37 -113.40  108.96   1.4773
IC O2   O1   *P1  O4   1.5870   99.37  114.27  109.52   1.4735
IC O1   P1   O2   C1   1.5873   99.37 -136.11  119.34   1.4276
IC P1   O2   C1   C2   1.5870  119.34 -174.88  109.28   1.5468
IC C2   O2   *C1  HA   1.5468  109.28  119.70  111.34   1.1169
IC HA   O2   *C1  HB   1.1169  111.34  119.72  110.33   1.1141
IC O2   C1   C2   O21  1.4276  109.28 -167.70  109.50   1.4378
IC O21  C1   *C2  C3   1.4378  109.50 -121.42  111.45   1.5543
IC C3   C1   *C2  HS   1.5543  111.45 -117.17  108.32   1.1156
IC C1   C2   O21  C21  1.5468  109.50   90.28  116.64   1.3217
IC C2   O21  C21  C22  1.4378  116.64  174.47  109.18   1.5303
IC C22  O21  *C21 O22  1.5303  109.18 -178.13  126.27   1.2213
IC O21  C21  C22  C23  1.3217  109.18  -78.33  110.83   1.5447
IC C23  C21  *C22 H2R  1.5447  110.83  121.63  109.32   1.1103
IC H2R  C21  *C22 H2S  1.1103  109.32  117.81  107.94   1.1092
IC C1   C2   C3   O31  1.5468  111.45 -172.66  111.94   1.4454
IC O31  C2   *C3  HX   1.4454  111.94 -126.15  109.39   1.1150
IC HX   C2   *C3  HY   1.1150  109.39 -114.93  107.39   1.1133
IC C2   C3   O31  C31  1.5543  111.94  -96.66  116.55   1.3325
IC C3   O31  C31  C32  1.4454  116.55  177.97  109.29   1.5306
IC C32  O31  *C31 O32  1.5306  109.29 -179.43  126.40   1.2162
IC O31  C31  C32  C33  1.3325  109.29 -177.61  111.07   1.5445
IC C33  C31  *C32 H2X  1.5445  111.07  120.97  108.77   1.1094
IC H2X  C31  *C32 H2Y  1.1094  108.77  118.39  108.38   1.1099
IC C21  C22  C23  C24  1.5303  110.83  177.84  113.15   1.5345
IC C24  C22  *C23 H3R  1.5345  113.15 -120.52  109.51   1.1149
IC H3R  C22  *C23 H3S  1.1149  109.51 -117.98  109.32   1.1137
IC C22  C23  C24  C25  1.5447  113.15  174.44  112.06   1.5345
IC C25  C23  *C24 H4R  1.5345  112.06  121.05  109.09   1.1140
IC H4R  C23  *C24 H4S  1.1140  109.09  117.86  109.72   1.1131
IC C23  C24  C25  C26  1.5345  112.06  175.38  112.95   1.5340
IC C26  C24  *C25 H5R  1.5340  112.95 -121.08  109.34   1.1131
IC H5R  C24  *C25 H5S  1.1131  109.34 -117.43  108.99   1.1132
IC C24  C25  C26  C27  1.5345  112.95  174.94  112.21   1.5351
IC C27  C25  *C26 H6R  1.5351  112.21  121.27  109.00   1.1134
IC H6R  C25  *C26 H6S  1.1134  109.00  117.60  109.50   1.1130
IC C25  C26  C27  C28  1.5340  112.21  175.67  112.60   1.5394
IC C28  C26  *C27 H7R  1.5394  112.60 -121.40  108.58   1.1142
IC H7R  C26  *C27 H7S  1.1142  108.58 -116.93  108.44   1.1140
IC C26  C27  C28  C29  1.5351  112.60  178.25  111.01   1.5083
IC C29  C27  *C28 H8R  1.5083  111.01  119.62  107.18   1.1139
IC H8R  C27  *C28 H8S  1.1139  107.18  115.86  109.35   1.1118
IC C27  C28  C29  C210 1.5391  111.34 -141.40  127.31   1.3462
IC C210 C28  *C29 H91  1.3462  127.31 -176.71  114.35   1.1001
IC C28  C29  C210 C211 1.5073  127.31    1.24  127.43   1.5089
IC C211 C29  *C21 H101 1.5089  127.43  179.21  118.33   1.1011
IC C29  C210 C211 C212 1.3462  127.43 -120.91  110.88   1.5393
IC C212 C210 *C21 H11R 1.5393  110.88  121.06  112.51   1.1124
IC H11R C210 *C21 H11S 1.1124  112.51  119.00  109.81   1.1127
IC C210 C211 C212 C213 1.5089  110.88 -176.36  112.76   1.5347
IC C213 C211 *C21 H12R 1.5347  112.76 -120.93  109.33   1.1142
IC H12R C211 *C21 H12S 1.1142  109.33 -118.17  109.94   1.1138
IC C211 C212 C213 C214 1.5393  112.76 -179.47  112.21   1.5338
IC C214 C212 *C21 H13R 1.5338  112.21  121.29  109.31   1.1130
IC H13R C212 *C21 H13S 1.1130  109.31  117.74  109.05   1.1131
IC C212 C213 C214 C215 1.5347  112.21 -178.99  112.92   1.5339
IC C215 C213 *C21 H14R 1.5339  112.92 -121.37  109.00   1.1134
IC H14R C213 *C21 H14S 1.1134  109.00 -117.34  109.08   1.1132
IC C213 C214 C215 C216 1.5338  112.92  179.95  112.20   1.5339
IC C216 C214 *C21 H15R 1.5339  112.20  121.17  109.14   1.1131
IC H15R C214 *C21 H15S 1.1131  109.14  117.63  109.22   1.1132
IC C214 C215 C216 C217 1.5339  112.20  179.53  112.96   1.5328
IC C217 C215 *C21 H16R 1.5328  112.96 -121.41  109.07   1.1135
IC H16R C215 *C21 H16S 1.1135  109.07 -117.43  109.05   1.1130
IC C215 C216 C217 C218 1.5339  112.96 -179.21  113.03   1.5305
IC C218 C216 *C21 H17R 1.5305  113.03  121.55  108.80   1.1140
IC H17R C216 *C21 H17S 1.1140  108.80  116.88  108.83   1.1142
IC C216 C217 C218 H18R 1.5328  113.03   60.41  110.37   1.1113
IC H18R C217 *C21 H18S 1.1113  110.37 -119.78  110.49   1.1115
IC H18R C217 *C21 H18T 1.1113  110.37  120.07  110.59   1.1111
IC C31  C32  C33  C34  1.5333  111.40  179.66  112.54   1.5345
IC C34  C32  *C33 H3X  1.5345  112.54 -121.73  109.66   1.1133
IC H3X  C32  *C33 H3Y  1.1133  109.66 -117.45  109.37   1.1151
IC C32  C33  C34  C35  1.5440  112.54  178.40  112.54   1.5346
IC C35  C33  *C34 H4X  1.5346  112.54  121.75  110.03   1.1131
IC H4X  C33  *C34 H4Y  1.1131  110.03  117.75  108.84   1.1139
IC C33  C34  C35  C36  1.5345  112.54 -175.14  112.09   1.5349
IC C36  C34  *C35 H5X  1.5349  112.09 -122.26  109.27   1.1127
IC H5X  C34  *C35 H5Y  1.1127  109.27 -117.42  109.08   1.1138
IC C34  C35  C36  C37  1.5346  112.09  174.19  113.84   1.5368
IC C37  C35  *C36 H6X  1.5368  113.84  122.38  109.13   1.1124
IC H6X  C35  *C36 H6Y  1.1124  109.13  117.02  108.50   1.1143
IC C35  C36  C37  C38  1.5349  113.84   65.26  113.87   1.5343
IC C38  C36  *C37 H7X  1.5343  113.87  120.83  108.55   1.1137
IC H7X  C36  *C37 H7Y  1.1137  108.55  116.91  109.10   1.1132
IC C36  C37  C38  C39  1.5368  113.87  178.14  112.45   1.5354
IC C39  C37  *C38 H8X  1.5354  112.45  121.43  109.97   1.1123
IC H8X  C37  *C38 H8Y  1.1123  109.97  117.71  108.91   1.1127
IC C37  C38  C39  C310 1.5343  112.45 -176.66  111.96   1.5320
IC C310 C38  *C39 H9X  1.5320  111.96  120.68  109.20   1.1133
IC H9X  C38  *C39 H9Y  1.1133  109.20  117.81  109.34   1.1127
IC C38  C39  C310 C311 1.5354  111.96  178.35  113.81   1.5336
IC C311 C39  *C31 H10X 1.5336  113.81 -120.14  108.22   1.1126
IC H10X C39  *C31 H10Y 1.1126  108.22 -117.07  109.45   1.1132
IC C39  C310 C311 C312 1.5320  113.81 -175.46  111.16   1.5334
IC C312 C310 *C31 H11X 1.5334  111.16  120.27  109.12   1.1138
IC H11X C310 *C31 H11Y 1.1138  109.12  118.20  110.02   1.1119
IC C310 C311 C312 C313 1.5336  111.16  173.60  113.47   1.5330
IC C313 C311 *C31 H12X 1.5330  113.47 -120.74  108.01   1.1140
IC H12X C311 *C31 H12Y 1.1140  108.01 -116.85  109.45   1.1130
IC C311 C312 C313 C314 1.5334  113.47 -174.75  111.86   1.5335
IC C314 C312 *C31 H13X 1.5335  111.86  120.28  108.66   1.1135
IC H13X C312 *C31 H13Y 1.1135  108.66  118.03  110.08   1.1125
IC C312 C313 C314 C315 1.5330  111.86  175.21  113.05   1.5325
IC C315 C313 *C31 H14X 1.5325  113.05 -120.81  108.37   1.1133
IC H14X C313 *C31 H14Y 1.1133  108.37 -117.18  109.40   1.1131
IC C313 C314 C315 C316 1.5335  113.05 -177.76  112.89   1.5300
IC C316 C314 *C31 H15X 1.5300  112.89  121.41  108.55   1.1149
IC H15X C314 *C31 H15Y 1.1149  108.55  117.05  109.21   1.1136
IC C314 C315 C316 H16X 1.5325  112.89   57.15  110.07   1.1113
IC H16X C315 *C31 H16Y 1.1113  110.07 -119.27  110.55   1.1106
IC H16X C315 *C31 H16Z 1.1113  110.07  120.81  110.70   1.1116

RESI POPE         0.00 ! 1-palmytoil-2-oleoyl-sn-glycero-
!                        3-Phosphatidylethanolamine
!
! (May 14, 1999 Carlos F. Lopez)
!
!  Palmytoil - CH2        
!              |  
!      Oleyl - CH
!              |
!              CH2 - PO4 - CH2 - CH2 - NH3
!
! Polar Head and glycerol backbone
GROUP                  !
ATOM N     NH3L  -0.30 !           HN2
ATOM HN1   HCL    0.33 !            |
ATOM HN2   HCL    0.33 !  (+) HN1---N---HN3
ATOM HN3   HCL    0.33 !            |
ATOM C12   CTL2   0.13 !            |
ATOM H12A  HAL2   0.09 !     H12A--C12---H12B
ATOM H12B  HAL2   0.09 !            |
GROUP                  !            |     alpha5
ATOM C11  CTL2   -0.08 !            |
ATOM H11A HAL2    0.09 !     H11A--C11---H11B
ATOM H11B HAL2    0.09 !            |     alpha4
ATOM P    PL      1.50 !   (-) O13  O12
ATOM O13  O2L    -0.78 !         \ /      alpha3
ATOM O14  O2L    -0.78 !          P (+)
ATOM O11  OSL    -0.57 !         / \      alpha2
ATOM O12  OSL    -0.57 !   (-) O14  O11
ATOM C1   CTL2   -0.08 !            |     alpha1
ATOM HA   HAL2    0.09 !       HA---C1---HB
ATOM HB   HAL2    0.09 !            |     theta1
GROUP                  !            |
ATOM C2   CTL1    0.04 !       HS---C2--------------
ATOM HS   HAL1    0.09 !            | beta1        |
ATOM O21  OSL    -0.34 !       O22  O21          theta3
ATOM C21  CL      0.63 !        \\ /  beta2        |
ATOM O22  OBL    -0.52 !          C21              |
ATOM C22  CTL2   -0.08 !          |   beta3        |
ATOM H2R  HAL2    0.09 !   H2R---C22---H2S         |
ATOM H2S  HAL2    0.09 !          |                |
GROUP                  !          |    beta4       |
ATOM C3   CTL2   -0.05 !          |                |
ATOM HX   HAL2    0.09 !          |           HX---C3---HY
ATOM HY   HAL2    0.09 !          |                |   gamma1
ATOM O31  OSL    -0.34 !          |           O32  O31
ATOM C31  CL      0.63 !          |            \\ /    gamma2
ATOM O32  OBL    -0.52 !          |              C31
ATOM C32  CTL2   -0.08 !          |              |     gamma3
ATOM H2X  HAL2    0.09 !          |        H2X---C32---H2Y
ATOM H2Y  HAL2    0.09 !          |              |
GROUP                  !          |              |      gamma4
ATOM C23  CTL2   -0.18 !          |              |
ATOM H3R  HAL2    0.09 !   H3R ---C23---H3S      |
ATOM H3S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C24  CTL2   -0.18 !          |              |
ATOM H4R  HAL2    0.09 !   H4R ---C24---H4S      |
ATOM H4S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C25  CTL2   -0.18 !          |              |
ATOM H5R  HAL2    0.09 !   H5R ---C25---H5S      |
ATOM H5S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C26  CTL2   -0.18 !          |              |
ATOM H6R  HAL2    0.09 !   H6R ---C26---H6S      |
ATOM H6S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C27  CTL2   -0.18 !          |              |
ATOM H7R  HAL2    0.09 !   H7R ---C27---H7S      |
ATOM H7S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C28  CTL2   -0.18 !          |              |
ATOM H8R  HAL2    0.09 !   H8R ---C28---H8S      |
ATOM H8S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C29  CEL1   -0.15 !          |              |
ATOM H91  HEL1    0.15 !   H91 ---C29            |
GROUP                  !          ||  (CIS)      |
ATOM C210 CEL1   -0.15 !          ||             |
ATOM H101 HEL1    0.15 !   H101---C210           |
GROUP                  !          |              |
ATOM C211 CTL2   -0.18 !          |              |
ATOM H11R HAL2    0.09 !   H11R---C211--H11S     |
ATOM H11S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C212 CTL2   -0.18 !          |              |
ATOM H12R HAL2    0.09 !   H12R---C212--H12S     |
ATOM H12S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C213 CTL2   -0.18 !          |              |
ATOM H13R HAL2    0.09 !   H13R---C213--H13S     |
ATOM H13S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C214 CTL2   -0.18 !          |              |
ATOM H14R HAL2    0.09 !   H14R---C214--H14S     |
ATOM H14S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C215 CTL2   -0.18 !          |              |
ATOM H15R HAL2    0.09 !   H15R---C215--H15S     |
ATOM H15S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C216 CTL2   -0.18 !          |              |
ATOM H16R HAL2    0.09 !   H16R---C216--H16S     |
ATOM H16S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C217 CTL2   -0.18 !          |              |
ATOM H17R HAL2    0.09 !   H17R---C217--H17S     |
ATOM H17S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C218 CTL3   -0.27 !          |              |
ATOM H18R HAL3    0.09 !   H18R---C218--H18S     |
ATOM H18S HAL3    0.09 !          |              |
ATOM H18T HAL3    0.09 !         H18T            |
GROUP                  !                         |
ATOM C33  CTL2   -0.18 !                         |
ATOM H3X  HAL2    0.09 !                  H3X ---C33---H3Y
ATOM H3Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C34  CTL2   -0.18 !                         |
ATOM H4X  HAL2    0.09 !                  H4X ---C34---H4Y
ATOM H4Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C35  CTL2   -0.18 !                         |
ATOM H5X  HAL2    0.09 !                  H5X ---C35---H5Y
ATOM H5Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C36  CTL2   -0.18 !                         |
ATOM H6X  HAL2    0.09 !                  H6X ---C36---H6Y
ATOM H6Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C37  CTL2   -0.18 !                         |
ATOM H7X  HAL2    0.09 !                  H7X ---C37---H7Y
ATOM H7Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C38  CTL2   -0.18 !                         |
ATOM H8X  HAL2    0.09 !                  H8X ---C38---H8Y
ATOM H8Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C39  CTL2   -0.18 !                         |
ATOM H9X  HAL2    0.09 !                  H9X ---C39---H9Y
ATOM H9Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C310 CTL2   -0.18 !                         |
ATOM H10X HAL2    0.09 !                  H10X---C310--H10Y
ATOM H10Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C311 CTL2   -0.18 !                         |
ATOM H11X HAL2    0.09 !                  H11X---C311--H11Y
ATOM H11Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C312 CTL2   -0.18 !                         |
ATOM H12X HAL2    0.09 !                  H12X---C312--H12Y
ATOM H12Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C313 CTL2   -0.18 !                         |
ATOM H13X HAL2    0.09 !                  H13X---C313--H13Y
ATOM H13Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C314 CTL2   -0.18 !                         |
ATOM H14X HAL2    0.09 !                  H14X---C314--H14Y
ATOM H14Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C315 CTL2   -0.18 !                         |
ATOM H15X HAL2    0.09 !                  H15X---C315--H15Y
ATOM H15Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C316 CTL3   -0.27 !                         |
ATOM H16X HAL3    0.09 !                  H16X---C316--H16Y
ATOM H16Y HAL3    0.09 !                         |
ATOM H16Z HAL3    0.09 !                         H16Z
 
! Polar Head
BOND  N    HN1       N    HN2       N    HN3       N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12
BOND  O12  P         P    O11       P    O13       P    O14
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain from C2
BOND  O21  C21
BOND  C21  C22
DOUBLE  C21  O22
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H91       
DOUBLE  C29 C210
BOND  C210 H101      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 C213
BOND  C213 H13R      C213 H13S      C213 C214
BOND  C214 H14R      C214 H14S      C214 C215
BOND  C215 H15R      C215 H15S      C215 C216
BOND  C216 H16R      C216 H16S      C216 C217
BOND  C217 H17R      C217 H17S      C217 C218
BOND  C218 H18R      C218 H18S      C218 H18T
! Chain From C3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 C313
BOND  C313 H13X      C313 H13Y      C313 C314
BOND  C314 H14X      C314 H14Y      C314 C315
BOND  C315 H15X      C315 H15Y      C315 C316
BOND  C316 H16X      C316 H16Y      C316 H16Z

IMPR C21 O21 C22 O22    C31 O31 C32 O32

!IC table from IC generate, geometry is guessed
IC HN1  C12  *N   HN2  1.0524  110.54  127.93  115.12   1.0338
IC HN1  C12  *N   HN3  1.0524  110.54 -112.33  100.76   1.0488
IC HN1  N    C12  C11  1.0524  110.54   70.07  107.99   1.5341
IC C11  N    *C12 H12A 1.5341  107.99 -122.80  109.40   1.1069
IC H12A N    *C12 H12B 1.1069  109.40 -119.69  107.75   1.1114
IC N    C12  C11  O12  1.5038  107.99   46.85  109.27   1.4315
IC O12  C12  *C11 H11A 1.4315  109.27 -121.18  109.30   1.1164
IC H11A C12  *C11 H11B 1.1164  109.30 -117.51  109.07   1.1179
IC C12  C11  O12  P    1.5341  109.27  178.59  119.49   1.5904
IC C11  O12  P    O11  1.4315  119.49  104.93  100.57   1.5835
IC O11  O12  *P   O13  1.5835  100.57 -114.66  107.37   1.4782
IC O11  O12  *P   O14  1.5835  100.57  115.52  107.48   1.4694
IC O12  P    O11  C1   1.5904  100.57  -68.41  122.45   1.4279
IC P    O11  C1   C2   1.5835  122.45  113.33  109.83   1.5458
IC C2   O11  *C1  HA   1.5458  109.83  118.28  108.95   1.1134
IC HA   O11  *C1  HB   1.1134  108.95  118.31  112.84   1.1153
IC O11  C1   C2   O21  1.4279  109.83 -169.38  109.43   1.4399
IC O21  C1   *C2  C3   1.4399  109.43 -120.76  111.51   1.5508
IC C3   C1   *C2  HS   1.5508  111.51 -116.85  107.06   1.1136
IC C1   C2   O21  C21  1.5458  109.43  123.06  117.42   1.3213
IC C2   O21  C21  C22  1.4399  117.42  163.64  109.74   1.5303
IC C22  O21  *C21 O22  1.5303  109.74 -176.86  126.01   1.2239
IC O21  C21  C22  C23  1.3213  109.74 -113.72  109.53   1.5428
IC C23  C21  *C22 H2R  1.5428  109.53  120.69  110.65   1.1107
IC H2R  C21  *C22 H2S  1.1107  110.65  118.78  108.83   1.1092
IC C1   C2   C3   O31  1.5458  111.51 -171.21  111.32   1.4465
IC O31  C2   *C3  HX   1.4465  111.32 -126.25  108.41   1.1159
IC HX   C2   *C3  HY   1.1159  108.41 -114.81  107.61   1.1132
IC C2   C3   O31  C31  1.5508  111.32 -117.52  117.59   1.3317
IC C3   O31  C31  C32  1.4465  117.59 -177.93  109.00   1.5333
IC C32  O31  *C31 O32  1.5333  109.00 -179.19  126.42   1.2107
IC O31  C31  C32  C33  1.3317  109.00 -176.00  111.40   1.5440
IC C33  C31  *C32 H2X  1.5440  111.40  120.79  108.80   1.1093
IC H2X  C31  *C32 H2Y  1.1093  108.80  118.57  108.70   1.1101
IC C21  C22  C23  C24  1.5303  109.53  168.08  112.83   1.5322
IC C24  C22  *C23 H3R  1.5322  112.83 -119.08  109.34   1.1146
IC H3R  C22  *C23 H3S  1.1146  109.34 -118.17  109.92   1.1133
IC C22  C23  C24  C25  1.5428  112.83  179.85  112.06   1.5333
IC C25  C23  *C24 H4R  1.5333  112.06  120.31  108.77   1.1150
IC H4R  C23  *C24 H4S  1.1150  108.77  117.76  110.16   1.1129
IC C23  C24  C25  C26  1.5322  112.06  172.89  112.33   1.5326
IC C26  C24  *C25 H5R  1.5326  112.33 -120.75  109.47   1.1135
IC H5R  C24  *C25 H5S  1.1135  109.47 -117.79  109.27   1.1131
IC C24  C25  C26  C27  1.5333  112.33  175.30  112.46   1.5342
IC C27  C25  *C26 H6R  1.5342  112.46  121.40  108.94   1.1138
IC H6R  C25  *C26 H6S  1.1138  108.94  117.47  109.32   1.1131
IC C25  C26  C27  C28  1.5326  112.46  176.92  112.22   1.5391
IC C28  C26  *C27 H7R  1.5391  112.22 -121.53  108.81   1.1141
IC H7R  C26  *C27 H7S  1.1141  108.81 -117.10  108.50   1.1141
IC C26  C27  C28  C29  1.5342  112.22  177.27  111.34   1.5073
IC C29  C27  *C28 H8R  1.5073  111.34  119.85  107.24   1.1140
IC H8R  C27  *C28 H8S  1.1140  107.24  115.81  109.06   1.1117
IC C27  C28  C29  C210 1.5391  111.34 -141.40  127.31   1.3462
IC C210 C28  *C29 H91  1.3462  127.31 -176.71  114.35   1.1001
IC C28  C29  C210 C211 1.5073  127.31    1.24  127.43   1.5089
IC C211 C29  *C21 H101 1.5089  127.43  179.21  118.33   1.1011
IC C29  C210 C211 C212 1.3462  127.43 -120.91  110.88   1.5393
IC C212 C210 *C21 H11R 1.5393  110.88  121.06  112.51   1.1124
IC H11R C210 *C21 H11S 1.1124  112.51  119.00  109.81   1.1127
IC C210 C211 C212 C213 1.5089  110.88 -176.36  112.76   1.5347
IC C213 C211 *C21 H12R 1.5347  112.76 -120.93  109.33   1.1142
IC H12R C211 *C21 H12S 1.1142  109.33 -118.17  109.94   1.1138
IC C211 C212 C213 C214 1.5393  112.76 -179.47  112.21   1.5338
IC C214 C212 *C21 H13R 1.5338  112.21  121.29  109.31   1.1130
IC H13R C212 *C21 H13S 1.1130  109.31  117.74  109.05   1.1131
IC C212 C213 C214 C215 1.5347  112.21 -178.99  112.92   1.5339
IC C215 C213 *C21 H14R 1.5339  112.92 -121.37  109.00   1.1134
IC H14R C213 *C21 H14S 1.1134  109.00 -117.34  109.08   1.1132
IC C213 C214 C215 C216 1.5338  112.92  179.95  112.20   1.5339
IC C216 C214 *C21 H15R 1.5339  112.20  121.17  109.14   1.1131
IC H15R C214 *C21 H15S 1.1131  109.14  117.63  109.22   1.1132
IC C214 C215 C216 C217 1.5339  112.20  179.53  112.96   1.5328
IC C217 C215 *C21 H16R 1.5328  112.96 -121.41  109.07   1.1135
IC H16R C215 *C21 H16S 1.1135  109.07 -117.43  109.05   1.1130
IC C215 C216 C217 C218 1.5339  112.96 -179.21  113.03   1.5305
IC C218 C216 *C21 H17R 1.5305  113.03  121.55  108.80   1.1140
IC H17R C216 *C21 H17S 1.1140  108.80  116.88  108.83   1.1142
IC C216 C217 C218 H18R 1.5328  113.03   60.41  110.37   1.1113
IC H18R C217 *C21 H18S 1.1113  110.37 -119.78  110.49   1.1115
IC H18R C217 *C21 H18T 1.1113  110.37  120.07  110.59   1.1111
IC C31  C32  C33  C34  1.5333  111.40  179.66  112.54   1.5345
IC C34  C32  *C33 H3X  1.5345  112.54 -121.73  109.66   1.1133
IC H3X  C32  *C33 H3Y  1.1133  109.66 -117.45  109.37   1.1151
IC C32  C33  C34  C35  1.5440  112.54  178.40  112.54   1.5346
IC C35  C33  *C34 H4X  1.5346  112.54  121.75  110.03   1.1131
IC H4X  C33  *C34 H4Y  1.1131  110.03  117.75  108.84   1.1139
IC C33  C34  C35  C36  1.5345  112.54 -175.14  112.09   1.5349
IC C36  C34  *C35 H5X  1.5349  112.09 -122.26  109.27   1.1127
IC H5X  C34  *C35 H5Y  1.1127  109.27 -117.42  109.08   1.1138
IC C34  C35  C36  C37  1.5346  112.09  174.19  113.84   1.5368
IC C37  C35  *C36 H6X  1.5368  113.84  122.38  109.13   1.1124
IC H6X  C35  *C36 H6Y  1.1124  109.13  117.02  108.50   1.1143
IC C35  C36  C37  C38  1.5349  113.84   65.26  113.87   1.5343
IC C38  C36  *C37 H7X  1.5343  113.87  120.83  108.55   1.1137
IC H7X  C36  *C37 H7Y  1.1137  108.55  116.91  109.10   1.1132
IC C36  C37  C38  C39  1.5368  113.87  178.14  112.45   1.5354
IC C39  C37  *C38 H8X  1.5354  112.45  121.43  109.97   1.1123
IC H8X  C37  *C38 H8Y  1.1123  109.97  117.71  108.91   1.1127
IC C37  C38  C39  C310 1.5343  112.45 -176.66  111.96   1.5320
IC C310 C38  *C39 H9X  1.5320  111.96  120.68  109.20   1.1133
IC H9X  C38  *C39 H9Y  1.1133  109.20  117.81  109.34   1.1127
IC C38  C39  C310 C311 1.5354  111.96  178.35  113.81   1.5336
IC C311 C39  *C31 H10X 1.5336  113.81 -120.14  108.22   1.1126
IC H10X C39  *C31 H10Y 1.1126  108.22 -117.07  109.45   1.1132
IC C39  C310 C311 C312 1.5320  113.81 -175.46  111.16   1.5334
IC C312 C310 *C31 H11X 1.5334  111.16  120.27  109.12   1.1138
IC H11X C310 *C31 H11Y 1.1138  109.12  118.20  110.02   1.1119
IC C310 C311 C312 C313 1.5336  111.16  173.60  113.47   1.5330
IC C313 C311 *C31 H12X 1.5330  113.47 -120.74  108.01   1.1140
IC H12X C311 *C31 H12Y 1.1140  108.01 -116.85  109.45   1.1130
IC C311 C312 C313 C314 1.5334  113.47 -174.75  111.86   1.5335
IC C314 C312 *C31 H13X 1.5335  111.86  120.28  108.66   1.1135
IC H13X C312 *C31 H13Y 1.1135  108.66  118.03  110.08   1.1125
IC C312 C313 C314 C315 1.5330  111.86  175.21  113.05   1.5325
IC C315 C313 *C31 H14X 1.5325  113.05 -120.81  108.37   1.1133
IC H14X C313 *C31 H14Y 1.1133  108.37 -117.18  109.40   1.1131
IC C313 C314 C315 C316 1.5335  113.05 -177.76  112.89   1.5300
IC C316 C314 *C31 H15X 1.5300  112.89  121.41  108.55   1.1149
IC H15X C314 *C31 H15Y 1.1149  108.55  117.05  109.21   1.1136
IC C314 C315 C316 H16X 1.5325  112.89   57.15  110.07   1.1113
IC H16X C315 *C31 H16Y 1.1113  110.07 -119.27  110.55   1.1106
IC H16X C315 *C31 H16Z 1.1113  110.07  120.81  110.70   1.1116

!The following two residues (PALM and PCGL) and the two subsequent
!patches (EST1 and EST2) are a modular way to create DPPC.  
!See the comments with EST1 and EST2 for more details. adm jr., Jul 99

RESI PALM        -1.00 ! Palmitate
                       ! based on methylsulfate

GROUP                               O1  O2 (-) 
ATOM C1   CL      0.62 !             \\ /
ATOM O1   OCL    -0.76 !              C1
ATOM O2   OCL    -0.76 !               |
                       !               |
ATOM C2   CTL2   -0.28 !          H2A-C2-H2B
ATOM H2A  HAL2    0.09 !               |
ATOM H2B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C3   CTL2   -0.18 !          H3A-C3-H3B
ATOM H3A  HAL2    0.09 !               |
ATOM H3B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C4   CTL2   -0.18 !          H4A-C4-H4B
ATOM H4A  HAL2    0.09 !               |
ATOM H4B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C5   CTL2   -0.18 !          H5A-C5-H5B
ATOM H5A  HAL2    0.09 !               |
ATOM H5B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C6   CTL2   -0.18 !          H6A-C6-H6B
ATOM H6A  HAL2    0.09 !               |
ATOM H6B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C7   CTL2   -0.18 !          H7A-C7-H7B
ATOM H7A  HAL2    0.09 !               |
ATOM H7B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C8   CTL2   -0.18 !          H8A-C8-H8B
ATOM H8A  HAL2    0.09 !               |
ATOM H8B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C9   CTL2   -0.18 !          H9A-C9-H9B
ATOM H9A  HAL2    0.09 !               |
ATOM H9B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C10  CTL2   -0.18 !         H10A-C10-H10B
ATOM H10A HAL2    0.09 !               |
ATOM H10B HAL2    0.09 !               |
GROUP                  !               |
ATOM C11  CTL2   -0.18 !         H11A-C11-H11B
ATOM H11A HAL2    0.09 !               |
ATOM H11B HAL2    0.09 !               |
GROUP                  !               |
ATOM C12  CTL2   -0.18 !         H12A-C12-H12B
ATOM H12A HAL2    0.09 !               |
ATOM H12B HAL2    0.09 !               |
GROUP                  !               |
ATOM C13  CTL2   -0.18 !         H13A-C13-H13B
ATOM H13A HAL2    0.09 !               |
ATOM H13B HAL2    0.09 !               |
GROUP                  !               |
ATOM C14  CTL2   -0.18 !         H14A-C14-H14B
ATOM H14A HAL2    0.09 !               |
ATOM H14B HAL2    0.09 !               |
GROUP                  !               |
ATOM C15  CTL2   -0.18 !         H15A-C15-H15B
ATOM H15A HAL2    0.09 !               |
ATOM H15B HAL2    0.09 !               |
GROUP                  !               |
ATOM C16  CTL3   -0.27 !         H16A-C16-H16B
ATOM H16A HAL3    0.09 !               |
ATOM H16B HAL3    0.09 !             H16C
ATOM H16C HAL3    0.09 !

BOND  C1  O1  C1  O2
BOND  C1  C2  C2  H2A  C2  H2B
BOND  C2  C3  C3  H3A  C3  H3B
BOND  C3  C4  C4  H4A  C4  H4B
BOND  C4  C5  C5  H5A  C5  H5B
BOND  C5  C6  C6  H6A  C6  H6B
BOND  C6  C7  C7  H7A  C7  H7B
BOND  C7  C8  C8  H8A  C8  H8B
BOND  C8  C9  C9  H9A  C9  H9B
BOND  C9  C10 C10 H10A C10 H10B
BOND  C10 C11 C11 H11A C11 H11B
BOND  C11 C12 C12 H12A C12 H12B
BOND  C12 C13 C13 H13A C13 H13B
BOND  C13 C14 C14 H14A C14 H14B
BOND  C14 C15 C15 H15A C15 H15B
BOND  C15 C16 C16 H16A C16 H16B C16 H16C
IMPR C1 O1 C2 O2
ACCE  O1
ACCE  O2
!IC table insufficent to create cartesian coordinates
IC O1   C2   *C1  O2   0.0000    0.00  180.00    0.00   0.0000
IC O1   C1   C2   C3   0.0000    0.00  180.00    0.00   0.0000
IC C3   C1   *C2  H2A  0.0000    0.00  120.00    0.00   0.0000
IC H2A  C1   *C2  H2B  0.0000    0.00 -120.00    0.00   0.0000
IC C1   C2   C3   C4   0.0000    0.00  180.00    0.00   0.0000
IC C4   C2   *C3  H3A  0.0000    0.00  120.00    0.00   0.0000
IC H3A  C2   *C3  H3B  0.0000    0.00 -120.00    0.00   0.0000
IC C2   C3   C4   C5   0.0000    0.00  180.00    0.00   0.0000
IC C5   C3   *C4  H4A  0.0000    0.00  120.00    0.00   0.0000
IC H4A  C3   *C4  H4B  0.0000    0.00 -120.00    0.00   0.0000
IC C3   C4   C5   C6   0.0000    0.00  180.00    0.00   0.0000
IC C6   C4   *C5  H5A  0.0000    0.00  120.00    0.00   0.0000
IC H5A  C4   *C5  H5B  0.0000    0.00 -120.00    0.00   0.0000
IC C4   C5   C6   C7   0.0000    0.00  180.00    0.00   0.0000
IC C7   C5   *C6  H6A  0.0000    0.00  120.00    0.00   0.0000
IC H6A  C5   *C6  H6B  0.0000    0.00 -120.00    0.00   0.0000
IC C5   C6   C7   C8   0.0000    0.00  180.00    0.00   0.0000
IC C8   C6   *C7  H7A  0.0000    0.00  120.00    0.00   0.0000
IC H7A  C6   *C7  H7B  0.0000    0.00 -120.00    0.00   0.0000
IC C6   C7   C8   C9   0.0000    0.00  180.00    0.00   0.0000
IC C9   C7   *C8  H8A  0.0000    0.00  120.00    0.00   0.0000
IC H8A  C7   *C8  H8B  0.0000    0.00 -120.00    0.00   0.0000
IC C7   C8   C9   C10  0.0000    0.00  180.00    0.00   0.0000
IC C10  C8   *C9  H9A  0.0000    0.00  120.00    0.00   0.0000
IC H9A  C8   *C9  H9B  0.0000    0.00 -120.00    0.00   0.0000
IC C8   C9   C10  C11  0.0000    0.00  180.00    0.00   0.0000
IC C11  C9   *C10 H10A 0.0000    0.00  120.00    0.00   0.0000
IC H10A C9   *C10 H10B 0.0000    0.00 -120.00    0.00   0.0000
IC C9   C10  C11  C12  0.0000    0.00  180.00    0.00   0.0000
IC C12  C10  *C11 H11A 0.0000    0.00  120.00    0.00   0.0000
IC H11A C10  *C11 H11B 0.0000    0.00 -120.00    0.00   0.0000
IC C10  C11  C12  C13  0.0000    0.00  180.00    0.00   0.0000
IC C13  C11  *C12 H12A 0.0000    0.00  120.00    0.00   0.0000
IC H12A C11  *C12 H12B 0.0000    0.00 -120.00    0.00   0.0000
IC C11  C12  C13  C14  0.0000    0.00  180.00    0.00   0.0000
IC C14  C12  *C13 H13A 0.0000    0.00  120.00    0.00   0.0000
IC H13A C12  *C13 H13B 0.0000    0.00 -120.00    0.00   0.0000
IC C12  C13  C14  C15  0.0000    0.00  180.00    0.00   0.0000
IC C15  C13  *C14 H14A 0.0000    0.00  120.00    0.00   0.0000
IC H14A C13  *C14 H14B 0.0000    0.00 -120.00    0.00   0.0000
IC C13  C14  C15  C16  0.0000    0.00  180.00    0.00   0.0000
IC C16  C14  *C15 H15A 0.0000    0.00  120.00    0.00   0.0000
IC H15A C14  *C15 H15B 0.0000    0.00 -120.00    0.00   0.0000
IC C14  C15  C16  H16A 0.0000    0.00  180.00    0.00   0.0000
IC H16A C15  *C16 H16B 0.0000    0.00  120.00    0.00   0.0000
IC H16A C15  *C16 H16C 0.0000    0.00 -120.00    0.00   0.0000
  
RESI OLEO       -1.00 ! oleic acid; combine with PCGL for DOPC, S.Feller and adm jr.
                      !
GROUP                 !      O1  O2 (-)
ATOM C1   CL     0.62 !       \\ /
ATOM O1   OCL   -0.76 !        C1
ATOM O2   OCL   -0.76 !         |
ATOM C2   CTL2  -0.28 !         |    
ATOM H2A  HAL2   0.09 !   H2A---C2---H2B
ATOM H2B  HAL2   0.09 !         |
GROUP                 !
ATOM C3   CTL2  -0.18 !         |
ATOM H3A  HAL2   0.09 !   H3A---C3---H3B 
ATOM H3B  HAL2   0.09 !         |
GROUP                 !
ATOM C4   CTL2  -0.18 !         |
ATOM H4A  HAL2   0.09 !   H4A---C4---H4B
ATOM H4B  HAL2   0.09 !         |
GROUP                 !
ATOM C5   CTL2  -0.18 !         |
ATOM H5A  HAL2   0.09 !   H5A---C5---H5B
ATOM H5B  HAL2   0.09 !         |
GROUP                 !
ATOM C6   CTL2  -0.18 !         |
ATOM H6A  HAL2   0.09 !   H6A---C6---H6B
ATOM H6B  HAL2   0.09 !         |
GROUP                 !
ATOM C7   CTL2  -0.18 !         |
ATOM H7A  HAL2   0.09 !   H7A---C7---H7B
ATOM H7B  HAL2   0.09 !         |
GROUP                 !
ATOM C8   CTL2  -0.18 !         |
ATOM H8A  HAL2   0.09 !   H8A---C8---H8B
ATOM H8B  HAL2   0.09 !         |
GROUP                 !
ATOM C9   CEL1  -0.15 !         |
ATOM H9A  HEL1   0.15 !   H9A---C9 
GROUP                 !         ||
ATOM C10  CEL1  -0.15 !         ||
ATOM H10A HEL1   0.15 !  H10A---C10
GROUP                 !
ATOM C11  CTL2  -0.18 !         |
ATOM H11A HAL2   0.09 !  H11A---C11--H11B
ATOM H11B HAL2   0.09 !         |
GROUP                 !
ATOM C12  CTL2  -0.18 !         |
ATOM H12A HAL2   0.09 !  H12A---C12--H12B
ATOM H12B HAL2   0.09 !         |
GROUP                 !
ATOM C13  CTL2  -0.18 !         |
ATOM H13A HAL2   0.09 !  H13A---C13--H13B
ATOM H13B HAL2   0.09 !         |
GROUP                 !
ATOM C14  CTL2  -0.18 !         |
ATOM H14A HAL2   0.09 !  H14A---C14--H14B
ATOM H14B HAL2   0.09 !         |
GROUP                 !
ATOM C15  CTL2  -0.18 !         |
ATOM H15A HAL2   0.09 !  H15A---C15--H15B
ATOM H15B HAL2   0.09 !         |
GROUP
ATOM C16  CTL2  -0.18 !         |
ATOM H16A HAL2   0.09 !  H16A---C16--H16B
ATOM H16B HAL2   0.09 !         |
GROUP                 !
ATOM C17  CTL2  -0.18 !         |
ATOM H17A HAL2   0.09 !  H17A---C17--H17B
ATOM H17B HAL2   0.09 !         |
GROUP                 !
ATOM C18  CTL3  -0.27 !         |
ATOM H18A HAL3   0.09 !  H18A---C18--H18B
ATOM H18B HAL3   0.09 !         |
ATOM H18C HAL3   0.09 !         H18C
! bonding
BOND  C1  O1     C1  C2
BOND  C2  C3     C2  H2A     C2  H2B
BOND  C3  C4     C3  H3A     C3  H3B
BOND  C4  C5     C4  H4A     C4  H4B
BOND  C5  C6     C5  H5A     C5  H5B
BOND  C6  C7     C6  H6A     C6  H6B
BOND  C7  C8     C7  H7A     C7  H7B
BOND  C8  C9     C8  H8A     C8  H8B
BOND  C9  C10    C9  H9A  
BOND  C10 C11    C10 H10A 
BOND  C11 C12    C11 H11A    C11 H11B
BOND  C12 C13    C12 H12A    C12 H12B
BOND  C13 C14    C13 H13A    C13 H13B
BOND  C14 C15    C14 H14A    C14 H14B
BOND  C15 C16    C15 H15A    C15 H15B
BOND  C16 C17    C16 H16A    C16 H16B
BOND  C17 C18    C17 H17A    C17 H17B
BOND  C18 H18C   C18 H18A    C18 H18B
! chain torsions
IC       O1    C1   C2   C3    0.0  0.0  180.0  0.0  0.0
IC       C1    C2   C3   C4    0.0  0.0  180.0  0.0  0.0
IC       C2    C3   C4   C5    0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   C6    0.0  0.0  180.0  0.0  0.0
IC       C4    C5   C6   C7    0.0  0.0  180.0  0.0  0.0
IC       C5    C6   C7   C8    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   C9    0.0  0.0  180.0  0.0  0.0
IC       C7    C8   C9   C10   0.0  0.0  180.0  0.0  0.0
IC       C8    C9   C10  C11   0.0  0.0    0.0  0.0  0.0
IC       C9    C10  C11  C12   0.0  0.0  180.0  0.0  0.0
IC       C10   C11  C12  C13   0.0  0.0  180.0  0.0  0.0
IC       C11   C12  C13  C14   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  C15   0.0  0.0  180.0  0.0  0.0
IC       C13   C14  C15  C16   0.0  0.0  180.0  0.0  0.0
IC       C14   C15  C16  C17   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  C18   0.0  0.0  180.0  0.0  0.0
! impropers (from toplip.rtf ...)
IC H2A  C1  *C2  C3    0.0000  0.00   120.00  0.00  0.0000
IC H2B  C1  *C2  C3    0.0000  0.00  -120.00  0.00  0.0000
IC H3A  C2  *C3  C4    0.0000  0.00   120.00  0.00  0.0000
IC H3B  C2  *C3  C4    0.0000  0.00  -120.00  0.00  0.0000
IC H4A  C3  *C4  C5    0.0000  0.00   120.00  0.00  0.0000
IC H4B  C3  *C4  C5    0.0000  0.00  -120.00  0.00  0.0000
IC H5A  C4  *C5  C6    0.0000  0.00   120.00  0.00  0.0000
IC H5B  C4  *C5  C6    0.0000  0.00  -120.00  0.00  0.0000
IC H6A  C5  *C6  C7    0.0000  0.00   120.00  0.00  0.0000
IC H6B  C5  *C6  C7    0.0000  0.00  -120.00  0.00  0.0000
IC H7A  C6  *C7  C8    0.0000  0.00   120.00  0.00  0.0000
IC H7B  C6  *C7  C8    0.0000  0.00  -120.00  0.00  0.0000
IC H8A  C7  *C8  C9    0.0000  0.00   120.00  0.00  0.0000
IC H8B  C7  *C8  C9    0.0000  0.00  -120.00  0.00  0.0000
IC H9A  C8  *C9  C10   0.0000  0.00   180.00  0.00  0.0000
IC H10A C9  *C10 C11   0.0000  0.00   180.00  0.00  0.0000
IC H11A C10 *C11 C12   0.0000  0.00   120.00  0.00  0.0000
IC H11B C10 *C11 C12   0.0000  0.00  -120.00  0.00  0.0000
IC H12A C11 *C12 C13   0.0000  0.00   120.00  0.00  0.0000
IC H12B C11 *C12 C13   0.0000  0.00  -120.00  0.00  0.0000
IC H13A C12 *C13 C14   0.0000  0.00   120.00  0.00  0.0000
IC H13B C12 *C13 C14   0.0000  0.00  -120.00  0.00  0.0000
IC H14A C13 *C14 C15   0.0000  0.00   120.00  0.00  0.0000
IC H14B C13 *C14 C15   0.0000  0.00  -120.00  0.00  0.0000
IC H15A C14 *C15 C16   0.0000  0.00   120.00  0.00  0.0000
IC H15B C14 *C15 C16   0.0000  0.00  -120.00  0.00  0.0000
IC H16A C15 *C16 C17   0.0000  0.00   120.00  0.00  0.0000
IC H16B C15 *C16 C17   0.0000  0.00  -120.00  0.00  0.0000
IC H17A C16 *C17 C18   0.0000  0.00   120.00  0.00  0.0000
IC H17B C16 *C17 C18   0.0000  0.00  -120.00  0.00  0.0000
IC C16  C17  C18 H18A  0.0000  0.00   180.00  0.00  0.0000
IC H18A C17 *C18 H18B  0.0000  0.00   120.00  0.00  0.0000
IC H18A C17 *C18 H18C  0.0000  0.00  -120.00  0.00  0.0000


RESI DHA        -1.00 ! docosahexaenoic acid; combine with PCGL
                      ! and STEA to creat SDPC as follows
!read sequence card
!* modular generate of SDPC
!*
!3
!STEA PCGL DHA
!GENERATE L001 FIRST none LAST none SETUP WARN
!patch in the connectivity
!
!patch est1 L001 2 L001 1
!patch est2 L001 2 L001 3
!

ATOM C1   CL     0.62 !      O1  O2 (-) 
ATOM O1   OCL   -0.76 !       \\ /
ATOM O2   OCL   -0.76 !        C1
ATOM C2   CTL2  -0.28 !         |
ATOM H2A  HAL2   0.09 !   H2A---C2---H2B
ATOM H2B  HAL2   0.09 !         |
GROUP                 !
ATOM C3   CTL2  -0.18 !         |
ATOM H3A  HAL2   0.09 !   H3A---C3---H3B
ATOM H3B  HAL2   0.09 !         |
GROUP                 !
ATOM C4   CEL1  -0.15 !         |
ATOM H4   HEL1   0.15 !    H4---C4
GROUP                 !         ||
ATOM C5   CEL1  -0.15 !         ||
ATOM H5   HEL1   0.15 !    H5---C5
GROUP                 !         |
ATOM C6   CTL2  -0.18 !         |
ATOM H6A  HAL2   0.09 !   H6A---C6---H6B
ATOM H6B  HAL2   0.09 !         |
GROUP                 !
ATOM C7   CEL1  -0.15 !         |
ATOM H7   HEL1   0.15 !    H7---C7
GROUP                 !         ||
ATOM C8   CEL1  -0.15 !         ||
ATOM H8   HEL1   0.15 !    H8---C8
GROUP                 !         |
ATOM C9   CTL2  -0.18 !         |
ATOM H9A  HAL2   0.09 !   H9A---C9---H9B
ATOM H9B  HAL2   0.09 !         |
GROUP                 !
ATOM C10  CEL1  -0.15 !         |
ATOM H10  HEL1   0.15 !   H10---C10
GROUP                 !         ||
ATOM C11  CEL1  -0.15 !         ||
ATOM H11  HEL1   0.15 !   H11---C11
GROUP                 !         |
ATOM C12  CTL2  -0.18 !         |
ATOM H12A HAL2   0.09 !  H12A---C12--H12B
ATOM H12B HAL2   0.09 !         |
GROUP                 !
ATOM C13  CEL1  -0.15 !         |
ATOM H13  HEL1   0.15 !   H13---C13
GROUP                 !         ||
ATOM C14  CEL1  -0.15 !         ||
ATOM H14  HEL1   0.15 !   H14---C14
GROUP                 !         |
ATOM C15  CTL2  -0.18 !         |
ATOM H15A HAL2   0.09 !  H15A---C15--H15B
ATOM H15B HAL2   0.09 !         |
GROUP                 !
ATOM C16  CEL1  -0.15 !         |
ATOM H16  HEL1   0.15 !   H16---C16
GROUP                 !         ||
ATOM C17  CEL1  -0.15 !         ||
ATOM H17  HEL1   0.15 !   H17---C17
GROUP                 !         |
ATOM C18  CTL2  -0.18 !         |
ATOM H18A HAL2   0.09 !  H18A---C18--H18B
ATOM H18B HAL2   0.09 !         |
GROUP                 !
ATOM C19  CEL1  -0.15 !         |
ATOM H19  HEL1   0.15 !   H19---C19
GROUP                 !         ||
ATOM C20  CEL1  -0.15 !         ||
ATOM H20  HEL1   0.15 !   H20---C20
GROUP                 !         |
ATOM C21  CTL2  -0.18 !         |
ATOM H21A HAL2   0.09 !  H21A---C21--H21B
ATOM H21B HAL2   0.09 !         |
GROUP                 !         |
ATOM C22  CTL3  -0.27 !         |
ATOM H22A HAL3   0.09 !  H22A---C22--H22B
ATOM H22B HAL3   0.09 !         |
ATOM H22C HAL3   0.09 !         H22C
! bonding
BOND  C1  O1     C1  C2
BOND  C2  C3     C2  H2A     C2  H2B
BOND  C3  C4     C3  H3A     C3  H3B
BOND  C4  C5     C4  H4
BOND  C5  C6     C5  H5
BOND  C6  C7     C6  H6A     C6  H6B
BOND  C7  C8     C7  H7
BOND  C8  C9     C8  H8
BOND  C9  C10    C9  H9A     C9  H9B
BOND  C10 C11    C10 H10
BOND  C11 C12    C11 H11
BOND  C12 C13    C12 H12A    C12 H12B
BOND  C13 C14    C13 H13
BOND  C14 C15    C14 H14
BOND  C15 C16    C15 H15A    C15 H15B
BOND  C16 C17    C16 H16
BOND  C17 C18    C17 H17
BOND  C18 C19    C18 H18A    C18 H18B
BOND  C19 C20    C19 H19
BOND  C20 C21    C20 H20
BOND  C21 C22    C21 H21A    C21 H21B
BOND  C22 H22C   C22 H22A    C22 H22B
! chain torsions, doubles in cis, singles in trans
IC       O1    C1   C2   C3    0.0  0.0  180.0  0.0  0.0
IC       C1    C2   C3   C4    0.0  0.0  180.0  0.0  0.0
IC       C2    C3   C4   C5    0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   C6    0.0  0.0    0.0  0.0  0.0
IC       C4    C5   C6   C7    0.0  0.0  180.0  0.0  0.0
IC       C5    C6   C7   C8    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   C9    0.0  0.0    0.0  0.0  0.0
IC       C7    C8   C9   C10   0.0  0.0  180.0  0.0  0.0
IC       C8    C9   C10  C11   0.0  0.0  180.0  0.0  0.0
IC       C9    C10  C11  C12   0.0  0.0    0.0  0.0  0.0
IC       C10   C11  C12  C13   0.0  0.0  180.0  0.0  0.0
IC       C11   C12  C13  C14   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  C15   0.0  0.0    0.0  0.0  0.0
IC       C13   C14  C15  C16   0.0  0.0  180.0  0.0  0.0
IC       C14   C15  C16  C17   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  C18   0.0  0.0    0.0  0.0  0.0
IC       C16   C17  C18  C19   0.0  0.0  180.0  0.0  0.0
IC       C17   C18  C19  C20   0.0  0.0  180.0  0.0  0.0
IC       C18   C19  C20  C21   0.0  0.0    0.0  0.0  0.0
IC       C19   C20  C21  C22   0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   H5    0.0  0.0  180.0  0.0  0.0
IC       C6    C5   C4   H4    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   H8    0.0  0.0  180.0  0.0  0.0
IC       C9    C8   C7   H7    0.0  0.0  180.0  0.0  0.0
IC       C9    C10  C11  H11   0.0  0.0  180.0  0.0  0.0
IC       C12   C11  C10  H10   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  H14   0.0  0.0  180.0  0.0  0.0
IC       C15   C14  C13  H13   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  H17   0.0  0.0  180.0  0.0  0.0
IC       C18   C17  C16  H16   0.0  0.0  180.0  0.0  0.0
IC       C18   C19  C20  H20   0.0  0.0  180.0  0.0  0.0
IC       C21   C20  C19  H19   0.0  0.0  180.0  0.0  0.0
! impropers 
IC H2A  C1  *C2  C3    0.0000  0.00   120.00  0.00  0.0000
IC H2B  C1  *C2  C3    0.0000  0.00  -120.00  0.00  0.0000
IC H3A  C2  *C3  C4    0.0000  0.00   120.00  0.00  0.0000
IC H3B  C2  *C3  C4    0.0000  0.00  -120.00  0.00  0.0000
IC H6A  C5  *C6  C7    0.0000  0.00   120.00  0.00  0.0000
IC H6B  C5  *C6  C7    0.0000  0.00  -120.00  0.00  0.0000
IC H9A  C8  *C9  C10   0.0000  0.00   120.00  0.00  0.0000
IC H9B  C8  *C9  C10   0.0000  0.00  -120.00  0.00  0.0000
IC H12A C11 *C12 C13   0.0000  0.00   120.00  0.00  0.0000
IC H12B C11 *C12 C13   0.0000  0.00  -120.00  0.00  0.0000
IC H15A C14 *C15 C16   0.0000  0.00   120.00  0.00  0.0000
IC H15B C14 *C15 C16   0.0000  0.00  -120.00  0.00  0.0000
IC H18A C17 *C18 C19   0.0000  0.00   120.00  0.00  0.0000
IC H18B C17 *C18 C19   0.0000  0.00  -120.00  0.00  0.0000
IC H21A C20 *C21 C22   0.0000  0.00   120.00  0.00  0.0000
IC H21B C20 *C21 C22   0.0000  0.00  -120.00  0.00  0.0000
IC C20  C21  C22 H22A  0.0000  0.00   180.00  0.00  0.0000
IC H22A C21 *C22 H22B  0.0000  0.00   120.00  0.00  0.0000
IC H22A C21 *C22 H22C  0.0000  0.00  -120.00  0.00  0.0000 

RESI STEA       -1.00 ! stearoyl acid chain; combine with PCGL for DSPC

ATOM C1   CL     0.62 !      O1  O2 (-)
ATOM O1   OCL   -0.76 !       \\ /
ATOM O2   OCL   -0.76 !        C1
ATOM C2   CTL2  -0.28 !         |
ATOM H2A  HAL2   0.09 !   H2A---C2---H2B
ATOM H2B  HAL2   0.09 !         |
GROUP                 !
ATOM C3   CTL2  -0.18 !         |
ATOM H3A  HAL2   0.09 !   H3A---C3---H3B
ATOM H3B  HAL2   0.09 !         |
GROUP                 !
ATOM C4   CTL2  -0.18 !         |
ATOM H4A  HAL2   0.09 !   H4A---C4---H4B
ATOM H4B  HAL2   0.09 !         |
GROUP                 !
ATOM C5   CTL2  -0.18 !         |
ATOM H5A  HAL2   0.09 !   H5A---C5---H5B
ATOM H5B  HAL2   0.09 !         |
GROUP                 !
ATOM C6   CTL2  -0.18 !         |
ATOM H6A  HAL2   0.09 !   H6A---C6---H6B
ATOM H6B  HAL2   0.09 !         |
GROUP                 !
ATOM C7   CTL2  -0.18 !         |
ATOM H7A  HAL2   0.09 !   H7A---C7---H7B
ATOM H7B  HAL2   0.09 !         |
GROUP                 !
ATOM C8   CTL2  -0.18 !         |
ATOM H8A  HAL2   0.09 !   H8A---C8---H8B
ATOM H8B  HAL2   0.09 !         |
GROUP                 !
ATOM C9   CTL2  -0.18 !         |
ATOM H9A  HAL2   0.09 !   H9A---C9---H9B
ATOM H9B  HAL2   0.09 !         |
GROUP                 !
ATOM C10  CTL2  -0.18 !         |
ATOM H10A HAL2   0.09 !  H10A---C10--H10B
ATOM H10B HAL2   0.09 !         |
GROUP                 !
ATOM C11  CTL2  -0.18 !         |
ATOM H11A HAL2   0.09 !  H11A---C11--H11B
ATOM H11B HAL2   0.09 !
GROUP                 !
ATOM C12  CTL2  -0.18 !         |
ATOM H12A HAL2   0.09 !  H12A---C12--H12B
ATOM H12B HAL2   0.09 !         |
GROUP                 !
ATOM C13  CTL2  -0.18 !         |
ATOM H13A HAL2   0.09 !  H13A---C13--H13B
ATOM H13B HAL2   0.09 !         |
GROUP                 !
ATOM C14  CTL2  -0.18 !         |
ATOM H14A HAL2   0.09 !  H14A---C14--H14B
ATOM H14B HAL2   0.09 !         |
GROUP                 !
ATOM C15  CTL2  -0.18 !         |
ATOM H15A HAL2   0.09 !  H15A---C15--H15B
ATOM H15B HAL2   0.09 !         |
GROUP                 !
ATOM C16  CTL2  -0.18 !         |
ATOM H16A HAL2   0.09 !  H16A---C16--H16B
ATOM H16B HAL2   0.09 !         |
GROUP
ATOM C17  CTL2  -0.18 !         |
ATOM H17A HAL2   0.09 !  H17A---C17--H17B
ATOM H17B HAL2   0.09 !         |
GROUP
ATOM C18  CTL3  -0.27 !         |
ATOM H18A HAL3   0.09 !  H18A---C18--H18B
ATOM H18B HAL3   0.09 !         |
ATOM H18C HAL3   0.09 !         H18C
! bonding
BOND  C1  O1     C1  C2
BOND  C2  C3     C2  H2A     C2  H2B
BOND  C3  C4     C3  H3A     C3  H3B
BOND  C4  C5     C4  H4A     C4  H4B
BOND  C5  C6     C5  H5A     C5  H5B
BOND  C6  C7     C6  H6A     C6  H6B
BOND  C7  C8     C7  H7A     C7  H7B
BOND  C8  C9     C8  H8A     C8  H8B
BOND  C9  C10    C9  H9A     C9  H9B
BOND  C10 C11    C10 H10A    C10 H10B
BOND  C11 C12    C11 H11A    C11 H11B
BOND  C12 C13    C12 H12A    C12 H12B
BOND  C13 C14    C13 H13A    C13 H13B
BOND  C14 C15    C14 H14A    C14 H14B
BOND  C15 C16    C15 H15A    C15 H15B
BOND  C16 C17    C16 H16A    C16 H16B
BOND  C17 C18    C17 H17A    C17 H17B
BOND  C18 H18C   C18 H18A    C18 H18B
! chain torsions
IC       O1    C1   C2   C3    0.0  0.0  180.0  0.0  0.0
IC       C1    C2   C3   C4    0.0  0.0  180.0  0.0  0.0
IC       C2    C3   C4   C5    0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   C6    0.0  0.0  180.0  0.0  0.0
IC       C4    C5   C6   C7    0.0  0.0  180.0  0.0  0.0
IC       C5    C6   C7   C8    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   C9    0.0  0.0  180.0  0.0  0.0
IC       C7    C8   C9   C10   0.0  0.0  180.0  0.0  0.0
IC       C8    C9   C10  C11   0.0  0.0  180.0  0.0  0.0
IC       C9    C10  C11  C12   0.0  0.0  180.0  0.0  0.0
IC       C10   C11  C12  C13   0.0  0.0  180.0  0.0  0.0
IC       C11   C12  C13  C14   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  C15   0.0  0.0  180.0  0.0  0.0
IC       C13   C14  C15  C16   0.0  0.0  180.0  0.0  0.0
IC       C14   C15  C16  C17   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  C18   0.0  0.0  180.0  0.0  0.0
! impropers
IC H2A  C1  *C2  C3    0.0000  0.00   120.00  0.00  0.0000
IC H2B  C1  *C2  C3    0.0000  0.00  -120.00  0.00  0.0000
IC H3A  C2  *C3  C4    0.0000  0.00   120.00  0.00  0.0000
IC H3B  C2  *C3  C4    0.0000  0.00  -120.00  0.00  0.0000
IC H4A  C3  *C4  C5    0.0000  0.00   120.00  0.00  0.0000
IC H4B  C3  *C4  C5    0.0000  0.00  -120.00  0.00  0.0000
IC H5A  C4  *C5  C6    0.0000  0.00   120.00  0.00  0.0000
IC H5B  C4  *C5  C6    0.0000  0.00  -120.00  0.00  0.0000
IC H6A  C5  *C6  C7    0.0000  0.00   120.00  0.00  0.0000
IC H6B  C5  *C6  C7    0.0000  0.00  -120.00  0.00  0.0000
IC H7A  C6  *C7  C8    0.0000  0.00   120.00  0.00  0.0000
IC H7B  C6  *C7  C8    0.0000  0.00  -120.00  0.00  0.0000
IC H8A  C7  *C8  C9    0.0000  0.00   120.00  0.00  0.0000
IC H8B  C7  *C8  C9    0.0000  0.00  -120.00  0.00  0.0000
IC H9A  C8  *C9  C10   0.0000  0.00   120.00  0.00  0.0000
IC H9B  C8  *C9  C10   0.0000  0.00  -120.00  0.00  0.0000
IC H10A C9  *C10 C11   0.0000  0.00   120.00  0.00  0.0000
IC H10B C9  *C10 C11   0.0000  0.00  -120.00  0.00  0.0000
IC H11A C10 *C11 C12   0.0000  0.00   120.00  0.00  0.0000
IC H11B C10 *C11 C12   0.0000  0.00  -120.00  0.00  0.0000
IC H12A C11 *C12 C13   0.0000  0.00   120.00  0.00  0.0000
IC H12B C11 *C12 C13   0.0000  0.00  -120.00  0.00  0.0000
IC H13A C12 *C13 C14   0.0000  0.00   120.00  0.00  0.0000
IC H13B C12 *C13 C14   0.0000  0.00  -120.00  0.00  0.0000
IC H14A C13 *C14 C15   0.0000  0.00   120.00  0.00  0.0000
IC H14B C13 *C14 C15   0.0000  0.00  -120.00  0.00  0.0000
IC H15A C14 *C15 C16   0.0000  0.00   120.00  0.00  0.0000
IC H15B C14 *C15 C16   0.0000  0.00  -120.00  0.00  0.0000
IC H16A C15 *C16 C17   0.0000  0.00   120.00  0.00  0.0000
IC H16B C15 *C16 C17   0.0000  0.00  -120.00  0.00  0.0000
IC H17A C16 *C17 C18   0.0000  0.00   120.00  0.00  0.0000
IC H17B C16 *C17 C18   0.0000  0.00  -120.00  0.00  0.0000
IC C16  C17  C18 H18A  0.0000  0.00   180.00  0.00  0.0000
IC H18A C17 *C18 H18B  0.0000  0.00   120.00  0.00  0.0000
IC H18A C17 *C18 H18C  0.0000  0.00  -120.00  0.00  0.0000


RESI PCGL         0.00 ! glycerolphosphorylcholine
                       ! nomenclature for creation of DPPC
GROUP                  ! from PALM and PCGL via patches EST1 and EST2
ATOM N    NTL    -0.60 !
ATOM C5   CTL2   -0.10 !             |
ATOM C6   CTL5   -0.35 !           -C7-
ATOM C7   CTL5   -0.35 !             |
ATOM C8   CTL5   -0.35 !        |    |   |
ATOM H5A  HL      0.25 !       -C6---N---C8-     (+)
ATOM H5B  HL      0.25 !        |    |   |
ATOM H6A  HL      0.25 !             |
ATOM H6B  HL      0.25 !           -C5-
ATOM H6C  HL      0.25 !             |
ATOM H7A  HL      0.25 !             |
ATOM H7B  HL      0.25 !             |
ATOM H7C  HL      0.25 !             |
ATOM H8A  HL      0.25 !             |
ATOM H8B  HL      0.25 !             |
ATOM H8C  HL      0.25 !             |
GROUP                  !             |
ATOM C4   CTL2   -0.08 !             |
ATOM H4A  HAL2    0.09 !       H4A---C4---H4B
ATOM H4B  HAL2    0.09 !             |
ATOM P    PL      1.50 !    (-) OP3  OP2
ATOM OP3  O2L    -0.78 !          \ /
ATOM OP4  O2L    -0.78 !           P (+)
ATOM OP1  OSL    -0.57 !          / \
ATOM OP2  OSL    -0.57 !    (-) OP4  OP1
ATOM C3   CTL2   -0.08 !             |
ATOM H3A  HAL2    0.09 !        H3A-C3-H3B
ATOM H3B  HAL2    0.09 !             |
GROUP                  !             | 
ATOM C2   CTL1    0.14 !             |
ATOM H2A  HAL1    0.09 !        H2A-C2-O2-H2
ATOM O2   OHL    -0.66 !             |
ATOM H2   HOL     0.43 !             |       
GROUP                  !             |  
ATOM C1   CTL2    0.05 !             |
ATOM H1A  HAL2    0.09 !        H1A-C1-O1-H1
ATOM H1B  HAL2    0.09 !             |
ATOM O1   OHL    -0.66 !             H1B
ATOM H1   HOL     0.43 !
BOND N   C5   N   C6    N   C7    N   C8
BOND C5  C4   C4  OP2   OP2 P     P   OP1
BOND P   OP3  P   OP4
BOND OP1 C3   C3  C2    C2  C1
BOND C2  O2   C1  O1
BOND O1  H1   O2  H2
BOND C1  H1A  C1  H1B
BOND C2  H2A
BOND C3  H3A  C3  H3B
BOND C4  H4A  C4  H4B
BOND C5  H5A  C5  H5B
BOND C6  H6A  C6  H6B  C6  H6C
BOND C7  H7A  C7  H7B  C7  H7C
BOND C8  H8A  C8  H8B  C8  H8C
!IC table insufficent to create cartesian coordinates
IC C6   C5   *N   C7   0.0000    0.00  120.00    0.00   0.0000
IC C6   C5   *N   C8   0.0000    0.00 -120.00    0.00   0.0000
IC C6   N    C5   C4   0.0000    0.00  180.00    0.00   0.0000
IC C4   N    *C5  H5A  0.0000    0.00  120.00    0.00   0.0000
IC C4   N    *C5  H5B  0.0000    0.00 -120.00    0.00   0.0000
IC C5   N    C6   H6A  0.0000    0.00  180.00    0.00   0.0000
IC H6A  N    *C6  H6B  0.0000    0.00  120.00    0.00   0.0000
IC H6A  N    *C6  H6C  0.0000    0.00 -120.00    0.00   0.0000
IC C5   N    C7   H7A  0.0000    0.00  180.00    0.00   0.0000
IC H7A  N    *C7  H7B  0.0000    0.00  120.00    0.00   0.0000
IC H7A  N    *C7  H7C  0.0000    0.00 -120.00    0.00   0.0000
IC C5   N    C8   H8A  0.0000    0.00  180.00    0.00   0.0000
IC H8A  N    *C8  H8B  0.0000    0.00  120.00    0.00   0.0000
IC H8A  N    *C8  H8C  0.0000    0.00 -120.00    0.00   0.0000
IC N    C5   C4   OP2  0.0000    0.00  180.00    0.00   0.0000
IC OP2  C5   *C4  H4A  0.0000    0.00  120.00    0.00   0.0000
IC OP2  C5   *C4  H4B  0.0000    0.00 -120.00    0.00   0.0000
IC C5   C4   OP2  P    0.0000    0.00  180.00    0.00   0.0000
IC C4   OP2  P    OP1  0.0000    0.00  180.00    0.00   0.0000
IC OP1  OP2  *P   OP3  0.0000    0.00  120.00    0.00   0.0000
IC OP1  OP2  *P   OP4  0.0000    0.00 -120.00    0.00   0.0000
IC OP2  P    OP1  C3   0.0000    0.00  180.00    0.00   0.0000
IC P    OP1  C3   C2   0.0000    0.00  180.00    0.00   0.0000
IC C2   OP1  *C3  H3A  0.0000    0.00  120.00    0.00   0.0000
IC C2   OP1  *C3  H3B  0.0000    0.00 -120.00    0.00   0.0000
IC OP1  C3   C2   C1   0.0000    0.00  180.00    0.00   0.0000
IC C1   C3   *C2  O2   0.0000    0.00  120.00    0.00   0.0000
IC C1   C3   *C2  H2A  0.0000    0.00 -120.00    0.00   0.0000
IC C3   C2   O2   H2   0.0000    0.00  180.00    0.00   0.0000
IC C3   C2   C1   O1   0.0000    0.00  180.00    0.00   0.0000
IC O1   C2   *C1  H1A  0.0000    0.00  120.00    0.00   0.0000
IC O1   C2   *C1  H1B  0.0000    0.00 -120.00    0.00   0.0000
IC C2   C1   O1   H1   0.0000    0.00  180.00    0.00   0.0000

PRES EST1        0.00 !patch to link O1 of PCGL to C1 of PALM
! residue 1 is PCGL, residue 2 is PALM
DELETE ATOM 1H1
DELETE ATOM 2O2
ATOM 1C1  CTL2  -0.05 !     1H1A--1C1--1H1B
ATOM 1H1A HAL2   0.09 !            |
ATOM 1H1B HAL2   0.09 !            |   
ATOM 1O1  OSL   -0.34 !      2O1  1O1
ATOM 2C1  CL     0.63 !       \\ /    
ATOM 2O1  OBL   -0.52 !        2C1
ATOM 2C2  CTL2  -0.08 !         |     
ATOM 2H2A HAL2   0.09 !  2H2A--2C2--2H2B
ATOM 2H2B HAL2   0.09 !         |
BOND 1O1  2C1
IMPR 2C1  1O1  2C2  2O1

PRES EST2        0.00 !patch to link O2 of PCGL to C1 of PALM
! residue 1 is PCGL, residue 2 is PALM
DELETE ATOM 1H2
DELETE ATOM 2O2
GROUP
ATOM 1C2  CTL1   0.04 !     1H2A--1C2--
ATOM 1H2A HAL1   0.09 !            |
ATOM 1O2  OSL   -0.34 !      2O1  1O2
ATOM 2C1  CL     0.63 !       \\ /
ATOM 2O1  OBL   -0.52 !        2C1
ATOM 2C2  CTL2  -0.08 !         |
ATOM 2H2A HAL2   0.09 !  2H2A--2C2--2H2B
ATOM 2H2B HAL2   0.09 !         |
BOND 1O2  2C1
IMPR 2C1  1O2  2C2  2O1

end

